4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide

ID: ALA5193786

Chembl Id: CHEMBL5193786

PubChem CID: 118959090

Max Phase: Preclinical

Molecular Formula: C16H11Cl2FN4O2

Molecular Weight: 381.19

Names and Identifiers

Canonical SMILES:  Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1

Standard InChI:  InChI=1S/C16H11Cl2FN4O2/c1-23-7-9(6-21-23)22-16(25)12-4-8(5-20-12)15(24)13-10(17)2-3-11(18)14(13)19/h2-7,20H,1H3,(H,22,25)

Standard InChI Key:  LIEUQFMVFKJKHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193786

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 381.19

Molecular Weight (Monoisotopic): 380.0243

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.94

CX Basic pKa: 1.39

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -2.05

References

1. Miller DC, Reuillon T, Molyneux L, Blackburn T, Cook SJ, Edwards N, Endicott JA, Golding BT, Griffin RJ, Hardcastle I, Harnor SJ, Heptinstall A, Lochhead P, Martin MP, Martin NC, Myers S, Newell DR, Noble RA, Phillips N, Rigoreau L, Thomas H, Tucker JA, Wang LZ, Waring MJ, Wong AC, Wedge SR, Noble MEM, Cano C..  (2022)  Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor.,  65  (9.0): [PMID:35468293] [10.1021/acs.jmedchem.1c01756]

Source

Source(1):

• Scientific Literature