ID: ALA2430958

Max Phase: Preclinical

Molecular Formula: C25H21ClN4O2

Molecular Weight: 444.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C)c(Cl)c1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1

Standard InChI:  InChI=1S/C25H21ClN4O2/c1-16-5-4-6-22-23(16)27-15-28-25(22)32-20-12-8-18(9-13-20)7-10-19(31)11-14-21-17(2)29-30(3)24(21)26/h4-15H,1-3H3/b10-7+,14-11+

Standard InChI Key:  BWPMHIJHGUCQJN-APBFJCRLSA-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: 444.92

Molecular Weight (Monoisotopic): 444.1353

AlogP: 5.72

#Rotatable Bonds: 6

Polar Surface Area: 69.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.60

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.10

References

1. Luo H, Yang S, Zhao Q, Xiang H.  (2013)  Synthesis and antitumor properties of novel curcumin analogs,  [10.1007/s00044-013-0854-3]

Source

Source(1):

• Scientific Literature