ID: ALA3342905

Max Phase: Preclinical

Molecular Formula: C30H33IN2O3

Molecular Weight: 596.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccc(I)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C30H33IN2O3/c1-29-11-9-23(36-28(35)19-3-6-22(31)7-4-19)16-21(29)5-8-24-25(29)10-12-30(2)26(24)15-20(17-34)27(30)33-14-13-32-18-33/h3-7,13-14,17-18,23-26H,8-12,15-16H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1

Standard InChI Key:  HSZVORDFCNWLJP-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: 596.51

Molecular Weight (Monoisotopic): 596.1536

AlogP: 6.70

#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: 6.10

CX LogP: 5.76

CX LogD: 5.75

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: 0.55

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