8'-(3-Methylphenyl)-3'-phenyl-5'-deazacholest-2,4-dieno[2,3-g]pteridine-2',4'(3'H,8'H)-dione

ID: ALA453485

Chembl Id: CHEMBL453485

PubChem CID: 44563290

Max Phase: Preclinical

Molecular Formula: C45H55N3O2

Molecular Weight: 669.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5-c5cccc(C)c5)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C45H55N3O2/c1-5-6-7-8-9-11-16-32-21-23-38-36-22-20-33-28-40-31(29-45(33,4)39(36)24-25-44(32,38)3)27-37-41(47(40)35-19-14-15-30(2)26-35)46-43(50)48(42(37)49)34-17-12-10-13-18-34/h10,12-15,17-19,26-28,32,36,38-39H,5-9,11,16,20-25,29H2,1-4H3/t32-,36-,38-,39-,44+,45-/m0/s1

Standard InChI Key:  KIEZDCBCWQEYCM-MDROBBSTSA-N

Alternative Forms

1. Parent:

   

   ALA453485

   (14R,15S,18R,19S,22S,23S)-14,18-dimethyl-4-(3-methylphenyl)-19-octyl-8-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,3(12),5,10-tetraene-7,9-dione

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

Calculated Properties

Molecular Weight: 669.95

Molecular Weight (Monoisotopic): 669.4294

AlogP: 10.35

#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: 10.72

CX LogD: 10.72

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 0.65

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