ID: ALA2425867

Max Phase: Preclinical

Molecular Formula: C30H32N4O3

Molecular Weight: 496.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccc(C#N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C30H32N4O3/c1-29-11-9-23(37-28(36)20-5-3-19(15-31)4-6-20)14-22(29)7-8-24-25(29)10-12-30(2)26(24)13-21(16-35)27(30)34-18-32-17-33-34/h3-7,16-18,23-26H,8-14H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  UAKKCXUZDUMBMU-HURDLCFYSA-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: 496.61

Molecular Weight (Monoisotopic): 496.2474

AlogP: 5.36

#Rotatable Bonds: 4

Polar Surface Area: 97.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 0.42

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