ID: ALA2381477

Max Phase: Preclinical

Molecular Formula: C18H18N4O

Molecular Weight: 306.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(-n2cc(C(=O)c3ccccc3N)nn2)cc1

Standard InChI:  InChI=1S/C18H18N4O/c1-12(2)13-7-9-14(10-8-13)22-11-17(20-21-22)18(23)15-5-3-4-6-16(15)19/h3-12H,19H2,1-2H3

Standard InChI Key:  YRZZUVGMCLRIDH-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: 306.37

Molecular Weight (Monoisotopic): 306.1481

AlogP: 3.20

#Rotatable Bonds: 4

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: 2.20

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.46

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