(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(2-isopropyl-1H-imidazol-4-yl)-1-oxopropan-2-yl)piperidine-2-carboxamide

ID: ALA3600450

Chembl Id: CHEMBL3600450

PubChem CID: 122184250

Max Phase: Preclinical

Molecular Formula: C20H32N6O3

Molecular Weight: 404.52

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C20H32N6O3/c1-12(2)18-23-11-13(24-18)10-15(25-19(28)14-6-3-4-8-22-14)20(29)26-9-5-7-16(26)17(21)27/h11-12,14-16,22H,3-10H2,1-2H3,(H2,21,27)(H,23,24)(H,25,28)/t14-,15+,16+/m1/s1

Standard InChI Key:  YQPFCFVQSVRXQH-PMPSAXMXSA-N

Alternative Forms

1. Parent:

   

   ALA3600450

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.52

Molecular Weight (Monoisotopic): 404.2536

AlogP: 0.18

#Rotatable Bonds: 7

Polar Surface Area: 133.21

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: 8.57

CX LogP: -0.33

CX LogD: -1.63

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.55

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