N-((S)-3-(5-bromo-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl)pyrazine-2-carboxamide

ID: ALA3600452

Chembl Id: CHEMBL3600452

PubChem CID: 122184252

Max Phase: Preclinical

Molecular Formula: C16H18BrN7O3

Molecular Weight: 436.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1cnccn1

Standard InChI:  InChI=1S/C16H18BrN7O3/c17-13-9(21-8-22-13)6-10(23-15(26)11-7-19-3-4-20-11)16(27)24-5-1-2-12(24)14(18)25/h3-4,7-8,10,12H,1-2,5-6H2,(H2,18,25)(H,21,22)(H,23,26)/t10-,12-/m0/s1

Standard InChI Key:  RQSDXZRJCGCOEC-JQWIXIFHSA-N

Alternative Forms

1. Parent:

   

   ALA3600452

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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

Calculated Properties

Molecular Weight: 436.27

Molecular Weight (Monoisotopic): 435.0654

AlogP: -0.22

#Rotatable Bonds: 6

Polar Surface Area: 146.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: 5.48

CX LogP: -1.99

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.87

References

1. Meena CL, Thakur A, Nandekar PP, Sangamwar AT, Sharma SS, Jain R..  (2015)  Synthesis of CNS active thyrotropin-releasing hormone (TRH)-like peptides: Biological evaluation and effect on cognitive impairment induced by cerebral ischemia in mice.,  23  (17): [PMID:26216015] [10.1016/j.bmc.2015.07.022]

Source

Source(1):

• Scientific Literature