N-tert-butoxy-1-methyl-4-((1R,2R)-2-(4-(3-methyl-1H-pyrazol-5-yl)benzoyl)cyclohexanecarboxamido)-1H-pyrazole-5-carboxamide

ID: ALA4563459

Chembl Id: CHEMBL4563459

PubChem CID: 155559364

Max Phase: Preclinical

Molecular Formula: C27H34N6O4

Molecular Weight: 506.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1

Standard InChI:  InChI=1S/C27H34N6O4/c1-16-14-21(31-30-16)17-10-12-18(13-11-17)24(34)19-8-6-7-9-20(19)25(35)29-22-15-28-33(5)23(22)26(36)32-37-27(2,3)4/h10-15,19-20H,6-9H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)/t19-,20-/m1/s1

Standard InChI Key:  BMQWIMXUMVEYAP-WOJBJXKFSA-N

Alternative Forms

1. Parent:

   

   ALA4563459

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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: 506.61

Molecular Weight (Monoisotopic): 506.2642

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 131.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.21

CX Basic pKa: 3.45

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.28

References

1. Pettersen D, Broddefalk J, Emtenäs H, Hayes MA, Lemurell M, Swanson M, Ulander J, Whatling C, Amilon C, Ericsson H, Westin Eriksson A, Granberg K, Plowright AT, Shamovsky I, Dellsèn A, Sundqvist M, Någård M, Lindstedt EL..  (2019)  Discovery and Early Clinical Development of an Inhibitor of 5-Lipoxygenase Activating Protein (AZD5718) for Treatment of Coronary Artery Disease.,  62  (9): [PMID:30869888] [10.1021/acs.jmedchem.8b02004]

Source

Source(1):

• Scientific Literature