ID: ALA445788

Max Phase: Preclinical

Molecular Formula: C39H51N3O2

Molecular Weight: 593.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5C)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C39H51N3O2/c1-5-6-7-8-9-11-14-27-18-20-32-30-19-17-28-24-34-26(25-39(28,3)33(30)21-22-38(27,32)2)23-31-35(41(34)4)40-37(44)42(36(31)43)29-15-12-10-13-16-29/h10,12-13,15-16,23-24,27,30,32-33H,5-9,11,14,17-22,25H2,1-4H3/t27-,30-,32-,33-,38+,39-/m0/s1

Standard InChI Key:  FQEKZMHKPATEPG-XIABGODOSA-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: 593.86

Molecular Weight (Monoisotopic): 593.3981

AlogP: 8.58

#Rotatable Bonds: 8

Polar Surface Area: 56.89

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:

CX LogP: 8.54

CX LogD: 8.54

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: 0.96

References

1. Shrestha AR, Shindo T, Ashida N, Nagamatsu T..  (2008)  Synthesis, biological active molecular design, and molecular docking study of novel deazaflavin-cholestane hybrid compounds.,  16  (18): [PMID:18723355] [10.1016/j.bmc.2008.07.089]

Source

Source(1):

• Scientific Literature