ID: ALA448329

Max Phase: Preclinical

Molecular Formula: C44H53N3O2

Molecular Weight: 655.93

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-6n5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C44H53N3O2/c1-4-5-6-7-8-11-16-31-22-24-37-35-23-21-32-28-39-30(29-44(32,3)38(35)25-26-43(31,37)2)27-36-40(46(39)33-17-12-9-13-18-33)45-42(49)47(41(36)48)34-19-14-10-15-20-34/h9-10,12-15,17-20,27-28,31,35,37-38H,4-8,11,16,21-26,29H2,1-3H3/t31-,35-,37-,38-,43+,44-/m0/s1

Standard InChI Key:  OACJBVHINFBMQV-HTYQKYGVSA-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: 655.93

Molecular Weight (Monoisotopic): 655.4138

AlogP: 10.04

#Rotatable Bonds: 9

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: 10.20

CX LogD: 10.20

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.17

Np Likeness Score: 0.86

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