ID: ALA2425870

Max Phase: Preclinical

Molecular Formula: C31H36N2O3

Molecular Weight: 484.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(n5cccn5)=C(C=O)C[C@@H]43)C2)cc1

Standard InChI:  InChI=1S/C31H36N2O3/c1-20-5-7-21(8-6-20)29(35)36-24-11-13-30(2)23(18-24)9-10-25-26(30)12-14-31(3)27(25)17-22(19-34)28(31)33-16-4-15-32-33/h4-9,15-16,19,24-27H,10-14,17-18H2,1-3H3/t24-,25+,26-,27-,30-,31-/m0/s1

Standard InChI Key:  ULVAMRKRKVZJSM-DIUBKPNJSA-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: 484.64

Molecular Weight (Monoisotopic): 484.2726

AlogP: 6.40

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 0.54

References

1. Garrido M, Cabeza M, Cortés F, Gutiérrez J, Bratoeff E..  (2013)  Cytotoxic effect of novel dehydroepiandrosterone derivatives on different cancer cell lines.,  68  [PMID:23994323] [10.1016/j.ejmech.2013.02.031]

Source

Source(1):

• Scientific Literature