ID: ALA211733

Max Phase: Preclinical

Molecular Formula: C25H18F5N5O2

Molecular Weight: 515.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NCCOc3ccc(F)cc3)cc21

Standard InChI:  InChI=1S/C25H18F5N5O2/c1-35-20-10-13(22(36)31-8-9-37-16-5-3-14(26)4-6-16)2-7-18(20)33-24(35)25(29,30)23-32-19-12-15(27)11-17(28)21(19)34-23/h2-7,10-12H,8-9H2,1H3,(H,31,36)(H,32,34)

Standard InChI Key:  ZXBRUEFMBNYVGU-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: 515.44

Molecular Weight (Monoisotopic): 515.1381

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 84.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.39

CX Basic pKa: 2.99

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.44

References

1. Yu W, Dener JM, Dickman DA, Grothaus P, Ling Y, Liu L, Havel C, Malesky K, Mahajan T, O'Brian C, Shelton EJ, Sperandio D, Tong Z, Yee R, Mordenti JJ..  (2006)  Identification of metabolites of the tryptase inhibitor CRA-9249: observation of a metabolite derived from an unexpected hydroxylation pathway.,  16  (15): [PMID:16713261] [10.1016/j.bmcl.2006.05.003]

Source

Source(1):

• Scientific Literature