ID: ALA2425880

Max Phase: Preclinical

Molecular Formula: C26H33N3O3

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C26H33N3O3/c1-25-9-7-19(32-24(31)16-3-4-16)12-18(25)5-6-20-21(25)8-10-26(2)22(20)11-17(13-30)23(26)29-15-27-14-28-29/h5,13-16,19-22H,3-4,6-12H2,1-2H3/t19-,20+,21-,22-,25-,26-/m0/s1

Standard InChI Key:  HKQBZGFMIGOZFK-RACKXPAOSA-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: 435.57

Molecular Weight (Monoisotopic): 435.2522

AlogP: 4.58

#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: 3.20

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 0.77

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