ID: ALA379929

Max Phase: Preclinical

Molecular Formula: C18H16N4O

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12

Standard InChI:  InChI=1S/C18H16N4O/c1-12(2)18-21-20-15-9-8-14(10-22(15)18)17-16(19-11-23-17)13-6-4-3-5-7-13/h3-12H,1-2H3

Standard InChI Key:  GGUWFBJTYKFSCP-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: 304.35

Molecular Weight (Monoisotopic): 304.1324

AlogP: 4.17

#Rotatable Bonds: 3

Polar Surface Area: 56.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.54

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.35

References

1. McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F..  (2006)  Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development.,  16  (16): [PMID:16759861] [10.1016/j.bmcl.2006.05.056]

Source

Source(1):

• Scientific Literature