Aminocandin
Các tên gọi khác (1) :
- NXL-201
Thuốc Gốc
Small Molecule
CTHH: C56H79N9O13
PTK: 1086.279
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
1086.279
Monoisotopic mass
1085.579733659
InChI
InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1
InChI Key
InChIKey=JYBUOENGZWTZGU-JZCGONIASA-N
IUPAC Name
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide
Traditional IUPAC Name
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide
SMILES
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)C(CC(CNC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](CO)NC(=O)[C@@]([H])(NC2=O)[C@H](O)CC1=CC=CC=C1)NCCN)NC(=O)C1=CC=C(C=C1)C1=CC=C(OCCCCCCCC)C=C1)[C@@H](C)O
Độ hòa tan
3.97e-02 g/l
logP
-1.1
logS
-4.4
pKa (strongest acidic)
11.38
pKa (Strongest Basic)
9.53
PSA
334.55 Å2
Refractivity
286.7 m3·mol-1
Polarizability
119.22 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
15
H Bond Donor Count
12
Physiological Charge
1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Chỉ Định :
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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