(S)-N-(4-((1-Amino-3-cyclohexyl-1-oxopropan-2-yl)carbamoyl)benzyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

ID: ALA4524960

PubChem CID: 155538801

Max Phase: Preclinical

Molecular Formula: C28H30F3N5O3

Molecular Weight: 541.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C28H30F3N5O3/c29-28(30,31)24-22(17-34-36(24)21-9-5-2-6-10-21)27(39)33-16-19-11-13-20(14-12-19)26(38)35-23(25(32)37)15-18-7-3-1-4-8-18/h2,5-6,9-14,17-18,23H,1,3-4,7-8,15-16H2,(H2,32,37)(H,33,39)(H,35,38)/t23-/m0/s1

Standard InChI Key:  LPIDLWAZUPYYRE-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524960

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.57

Molecular Weight (Monoisotopic): 541.2301

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 119.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.14

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.29

References

1. Röhm S, Berger BT, Schröder M, Chaikuad A, Winkel R, Hekking KFW, Benningshof JJC, Müller G, Tesch R, Kudolo M, Forster M, Laufer S, Knapp S..  (2019)  Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.,  62  (23): [PMID:31702918] [10.1021/acs.jmedchem.9b01227]

Source

Source(1):

• Scientific Literature