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

ID: ALA3601783

Chembl Id: CHEMBL3601783

PubChem CID: 122185155

Max Phase: Preclinical

Molecular Formula: C16H18Br2N8O3

Molecular Weight: 530.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1nccnc1N

Standard InChI:  InChI=1S/C16H18Br2N8O3/c17-11-7(24-16(18)25-11)6-8(15(29)26-5-1-2-9(26)13(20)27)23-14(28)10-12(19)22-4-3-21-10/h3-4,8-9H,1-2,5-6H2,(H2,19,22)(H2,20,27)(H,23,28)(H,24,25)/t8-,9-/m0/s1

Standard InChI Key:  XYQVPHXGOHGQFR-IUCAKERBSA-N

Alternative Forms

1. Parent:

   

   ALA3601783

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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: 530.18

Molecular Weight (Monoisotopic): 527.9869

AlogP: 0.12

#Rotatable Bonds: 6

Polar Surface Area: 172.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.49

CX Basic pKa: 3.24

CX LogP: -0.51

CX LogD: -0.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.65

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