ID: ALA2425877

Max Phase: Preclinical

Molecular Formula: C30H33BrN2O3

Molecular Weight: 549.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccc(Br)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cccn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C30H33BrN2O3/c1-29-12-10-23(36-28(35)19-4-7-22(31)8-5-19)17-21(29)6-9-24-25(29)11-13-30(2)26(24)16-20(18-34)27(30)33-15-3-14-32-33/h3-8,14-15,18,23-26H,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  NKCHEXNIBIRISY-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: 549.51

Molecular Weight (Monoisotopic): 548.1675

AlogP: 6.85

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: 0.54

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