ID: ALA1807446

Max Phase: Preclinical

Molecular Formula: C25H23N5O2

Molecular Weight: 425.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12

Standard InChI:  InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)

Standard InChI Key:  CQPNJQRTSADQCI-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: 425.49

Molecular Weight (Monoisotopic): 425.1852

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.34

References

1. Dyckman AJ, Li T, Pitt S, Zhang R, Shen DR, McIntyre KW, Gillooly KM, Shuster DJ, Doweyko AM, Sack JS, Kish K, Kiefer SE, Newitt JA, Zhang H, Marathe PH, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K..  (2011)  Discovery of pyrrolo[2,1-f][1,2,4]triazine C6-ketones as potent, orally active p38α MAP kinase inhibitors.,  21  (15): [PMID:21705217] [10.1016/j.bmcl.2011.05.091]

2. Astolfi A, Kudolo M, Brea J, Manni G, Manfroni G, Palazzotti D, Sabatini S, Cecchetti F, Felicetti T, Cannalire R, Massari S, Tabarrini O, Loza MI, Fallarino F, Cecchetti V, Laufer SA, Barreca ML..  (2019)  Discovery of potent p38α MAPK inhibitors through a funnel like workflow combining in silico screening and in vitro validation.,  182  [PMID:31445234] [10.1016/j.ejmech.2019.111624]

Source

Source(1):

• Scientific Literature