ID: ALA2425869

Max Phase: Preclinical

Molecular Formula: C31H36N2O4

Molecular Weight: 500.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(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/C31H36N2O4/c1-30-13-11-24(37-29(35)20-5-8-23(36-3)9-6-20)18-22(30)7-10-25-26(30)12-14-31(2)27(25)17-21(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:  SMFQXPFQPQRVHL-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: 500.64

Molecular Weight (Monoisotopic): 500.2675

AlogP: 6.10

#Rotatable Bonds: 5

Polar Surface Area: 70.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: 0.59

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