3-amino-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(2-propyl-1H-imidazol-4-yl)propan-2-yl)pyrazine-2-carboxamide

ID: ALA3600448

Chembl Id: CHEMBL3600448

PubChem CID: 122184248

Max Phase: Preclinical

Molecular Formula: C19H26N8O3

Molecular Weight: 414.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc(C[C@H](NC(=O)c2nccnc2N)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C19H26N8O3/c1-2-4-14-24-10-11(25-14)9-12(19(30)27-8-3-5-13(27)17(21)28)26-18(29)15-16(20)23-7-6-22-15/h6-7,10,12-13H,2-5,8-9H2,1H3,(H2,20,23)(H2,21,28)(H,24,25)(H,26,29)/t12-,13-/m0/s1

Standard InChI Key:  IHIPMQCYKZIRFV-STQMWFEESA-N

Alternative Forms

1. Parent:

   

   ALA3600448

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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: 414.47

Molecular Weight (Monoisotopic): 414.2128

AlogP: -0.45

#Rotatable Bonds: 8

Polar Surface Area: 172.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa: 6.94

CX LogP: -0.77

CX LogD: -0.90

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.90

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