ID: ALA2425881

Max Phase: Preclinical

Molecular Formula: C27H35N3O3

Molecular Weight: 449.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C27H35N3O3/c1-26-10-8-20(33-25(32)17-4-3-5-17)13-19(26)6-7-21-22(26)9-11-27(2)23(21)12-18(14-31)24(27)30-16-28-15-29-30/h6,14-17,20-23H,3-5,7-13H2,1-2H3/t20-,21+,22-,23-,26-,27-/m0/s1

Standard InChI Key:  NVMTZMJRQZQKOF-SXUTZIHKSA-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: 449.60

Molecular Weight (Monoisotopic): 449.2678

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 0.75

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