ID: ALA2381358

Max Phase: Preclinical

Molecular Formula: C19H20N4O

Molecular Weight: 320.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1

Standard InChI:  InChI=1S/C19H20N4O/c1-19(2,3)13-7-6-8-14(11-13)23-12-17(21-22-23)18(24)15-9-4-5-10-16(15)20/h4-12H,20H2,1-3H3

Standard InChI Key:  CIAMCSCXLHGTAG-UHFFFAOYSA-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: 320.40

Molecular Weight (Monoisotopic): 320.1637

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 73.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.18

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.65

References

1. Xu S, Zhuang X, Pan X, Zhang Z, Duan L, Liu Y, Zhang L, Ren X, Ding K, Ding K..  (2013)  1-Phenyl-4-benzoyl-1H-1,2,3-triazoles as orally bioavailable transcriptional function suppressors of estrogen-related receptor α.,  56  (11): [PMID:23656512] [10.1021/jm4003928]

Source

Source(1):

• Scientific Literature