N-((S)-3-(1-benzyl-2,5-diiodo-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl)-5-methylpyrazine-2-carboxamide

ID: ALA3600444

Chembl Id: CHEMBL3600444

PubChem CID: 122184244

Max Phase: Preclinical

Molecular Formula: C24H25I2N7O3

Molecular Weight: 713.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(C(=O)N[C@@H](Cc2nc(I)n(Cc3ccccc3)c2I)C(=O)N2CCC[C@H]2C(N)=O)cn1

Standard InChI:  InChI=1S/C24H25I2N7O3/c1-14-11-29-18(12-28-14)22(35)30-17(23(36)32-9-5-8-19(32)21(27)34)10-16-20(25)33(24(26)31-16)13-15-6-3-2-4-7-15/h2-4,6-7,11-12,17,19H,5,8-10,13H2,1H3,(H2,27,34)(H,30,35)/t17-,19-/m0/s1

Standard InChI Key:  MGMBZWXSOMMHMC-HKUYNNGSSA-N

Alternative Forms

1. Parent:

   

   ALA3600444

   ---

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: 713.32

Molecular Weight (Monoisotopic): 713.0108

AlogP: 2.06

#Rotatable Bonds: 8

Polar Surface Area: 136.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.82

CX Basic pKa: 2.96

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.95

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