ID: ALA4586417

Max Phase: Preclinical

Molecular Formula: C29H23F3N4O

Molecular Weight: 500.52

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccc(F)cc3)nn2)C/C1=C\c1ccccc1F

Standard InChI:  InChI=1S/C29H23F3N4O/c30-25-11-9-20(10-12-25)15-36-19-26(33-34-36)18-35-16-23(13-21-5-1-3-7-27(21)31)29(37)24(17-35)14-22-6-2-4-8-28(22)32/h1-14,19H,15-18H2/b23-13+,24-14+

Standard InChI Key:  GRSQHVJEBDBQLN-RNIAWFEPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 500.52

Molecular Weight (Monoisotopic): 500.1824

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 51.02

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: 2.65

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.40

References

1. Mandalapu D, Saini KS, Gupta S, Sharma V, Yaseen Malik M, Chaturvedi S, Bala V, Hamidullah, Thakur S, Maikhuri JP, Wahajuddin M, Konwar R, Gupta G, Sharma VL..  (2016)  Synthesis and biological evaluation of some novel triazole hybrids of curcumin mimics and their selective anticancer activity against breast and prostate cancer cell lines.,  26  (17): [PMID:27496212] [10.1016/j.bmcl.2016.07.053]

Source

Source(1):

• Scientific Literature