ID: ALA4649689

Max Phase: Preclinical

Molecular Formula: C37H53N3O13

Molecular Weight: 747.84

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O

Standard InChI:  InChI=1S/C37H53N3O13/c1-8-12-39-28-22-13-18(2)14-26(50-7)34(52-36-32(46)31(45)30(44)27(17-41)51-36)21(5)15-20(4)33(53-37(38)48)25(49-6)11-9-10-19(3)35(47)40-23(29(22)43)16-24(28)42/h8-11,15-16,18,21,25-27,30-34,36,39,41,44-46H,1,12-14,17H2,2-7H3,(H2,38,48)(H,40,47)/b11-9-,19-10+,20-15+/t18-,21+,25+,26+,27-,30-,31+,32-,33+,34-,36+/m1/s1

Standard InChI Key:  HFXJMPSEDMJGBM-KQOVDUKSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 747.84

Molecular Weight (Monoisotopic): 747.3578

AlogP: 0.36

#Rotatable Bonds: 9

Polar Surface Area: 245.43

Molecular Species: NEUTRAL

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.11

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: 2.42

References

1. Li HM, Li B, Sun X, Ma H, Zhu M, Dai Y, Ma T, Li Y, Hong YS, Wu CZ..  (2020)  Enzymatic biosynthesis and biological evaluation of novel 17-AAG glucoside as potential anti-cancer agents.,  30  (15): [PMID:32527461] [10.1016/j.bmcl.2020.127282]

Source

Source(1):

• Scientific Literature