ID: ALA2425865

Max Phase: Preclinical

Molecular Formula: C29H33N3O3

Molecular Weight: 471.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C29H33N3O3/c1-28-12-10-22(35-27(34)19-6-4-3-5-7-19)15-21(28)8-9-23-24(28)11-13-29(2)25(23)14-20(16-33)26(29)32-18-30-17-31-32/h3-8,16-18,22-25H,9-15H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1

Standard InChI Key:  OWPSSBLQDKMTEO-UMALJDHNSA-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: 471.60

Molecular Weight (Monoisotopic): 471.2522

AlogP: 5.49

#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: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 0.72

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