ID: ALA2425874

Max Phase: Preclinical

Molecular Formula: C30H33N3O5

Molecular Weight: 515.61

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(n3cccn3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C30H33N3O5/c1-29-12-10-23(38-28(35)19-4-7-22(8-5-19)33(36)37)17-21(29)6-9-24-25(29)11-13-30(2)26(24)16-20(18-34)27(30)32-15-3-14-31-32/h3-8,14-15,18,23-26H,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  ATJWGDQEWMYUDP-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: 515.61

Molecular Weight (Monoisotopic): 515.2420

AlogP: 6.00

#Rotatable Bonds: 5

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: 0.32

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