ID: ALA3342900

Max Phase: Preclinical

Molecular Formula: C30H40N2O3

Molecular Weight: 476.66

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(n3ccnc3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C30H40N2O3/c1-29-12-10-23(35-28(34)20-6-4-3-5-7-20)17-22(29)8-9-24-25(29)11-13-30(2)26(24)16-21(18-33)27(30)32-15-14-31-19-32/h8,14-15,18-20,23-26H,3-7,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  KJMWENAFWHKSFP-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: 476.66

Molecular Weight (Monoisotopic): 476.3039

AlogP: 6.36

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.10

CX LogP: 4.89

CX LogD: 4.88

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: 0.76

References

1. Bratoeff E, Garrido M, Ramírez-Apan T, Heuze Y, Sánchez A, Soriano J, Cabeza M..  (2014)  Effect of dehydroepiandrosterone derivatives on the activity of 5α-reductase isoenzymes and on cancer cell line PC-3.,  22  (21): [PMID:25261928] [10.1016/j.bmc.2014.08.019]

Source

Source(1):

• Scientific Literature