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

ID: ALA443190

Chembl Id: CHEMBL443190

PubChem CID: 44563357

Max Phase: Preclinical

Molecular Formula: C40H53N3O2

Molecular Weight: 607.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5ccc(C)c(C)c5)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C40H53N3O2/c1-6-7-8-9-10-11-12-28-15-18-33-31-17-14-29-23-35-27(24-40(29,5)34(31)19-20-39(28,33)4)22-32-36(41-38(45)42-37(32)44)43(35)30-16-13-25(2)26(3)21-30/h13,16,21-23,28,31,33-34H,6-12,14-15,17-20,24H2,1-5H3,(H,42,44,45)/t28-,31-,33-,34-,39+,40-/m0/s1

Standard InChI Key:  CELDYTWTKYUNIP-KOMYJUPYSA-N

Alternative Forms

1. Parent:

   

   ALA443190

   (14R,15S,18R,19S,22S,23S)-4-(3,4-dimethylphenyl)-14,18-dimethyl-19-octyl-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: 607.88

Molecular Weight (Monoisotopic): 607.4138

AlogP: 9.19

#Rotatable Bonds: 8

Polar Surface Area: 67.75

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.29

CX Basic pKa:

CX LogP: 9.35

CX LogD: 8.27

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: 0.74

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