ID: ALA3600451

Max Phase: Preclinical

Molecular Formula: C16H18ClN7O3

Molecular Weight: 391.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Cl)NC(=O)c1cnccn1

Standard InChI:  InChI=1S/C16H18ClN7O3/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:  SFRZOLVQYBDMAO-JQWIXIFHSA-N

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

Properties

Molecular Weight: 391.82

Molecular Weight (Monoisotopic): 391.1160

AlogP: -0.33

#Rotatable Bonds: 6

Polar Surface Area: 146.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.16

CX Basic pKa: 5.35

CX LogP: -2.14

CX LogD: -2.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.99

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