ID: ALA79445

Max Phase: Preclinical

Molecular Formula: C23H33NO4

Molecular Weight: 387.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2c(cc1O)[C@H](NC(C)=O)CC[C@H]1C3CC[C@H](O)[C@@]3(C)CC[C@H]21

Standard InChI:  InChI=1S/C23H33NO4/c1-4-28-21-12-16-14-9-10-23(3)18(6-8-22(23)27)15(14)5-7-19(24-13(2)25)17(16)11-20(21)26/h11-12,14-15,18-19,22,26-27H,4-10H2,1-3H3,(H,24,25)/t14-,15+,18?,19+,22-,23-/m0/s1

Standard InChI Key:  YRMUBJUOYFERGW-IGDFVKFMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 387.52

Molecular Weight (Monoisotopic): 387.2410

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: 1.43

References

1. Wang Z, Yang D, Mohanakrishnan AK, Fanwick PE, Nampoothiri P, Hamel E, Cushman M..  (2000)  Synthesis of B-ring homologated estradiol analogues that modulate tubulin polymerization and microtubule stability.,  43  (12): [PMID:10882369] [10.1021/jm0001119]

Source

Source(1):

• Scientific Literature