ID: ALA2425864

Max Phase: Preclinical

Molecular Formula: C30H35N3O3

Molecular Weight: 485.63

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(n5cncn5)=C(C=O)C[C@@H]43)C2)cc1

Standard InChI:  InChI=1S/C30H35N3O3/c1-19-4-6-20(7-5-19)28(35)36-23-10-12-29(2)22(15-23)8-9-24-25(29)11-13-30(3)26(24)14-21(16-34)27(30)33-18-31-17-32-33/h4-8,16-18,23-26H,9-15H2,1-3H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  ZUDZAIOMSNWLFP-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: 485.63

Molecular Weight (Monoisotopic): 485.2678

AlogP: 5.79

#Rotatable Bonds: 4

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 0.62

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