ID: ALA2425868

Max Phase: Preclinical

Molecular Formula: C29H32N4O5

Molecular Weight: 516.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccc([N+](=O)[O-])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/C29H32N4O5/c1-28-11-9-22(38-27(35)18-3-6-21(7-4-18)33(36)37)14-20(28)5-8-23-24(28)10-12-29(2)25(23)13-19(15-34)26(29)32-17-30-16-31-32/h3-7,15-17,22-25H,8-14H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1

Standard InChI Key:  KWPBRBRTWYIWJV-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: 516.60

Molecular Weight (Monoisotopic): 516.2373

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 117.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: 0.39

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