ID: ALA3601782

Max Phase: Preclinical

Molecular Formula: C16H19BrN8O3

Molecular Weight: 451.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H19BrN8O3/c17-12-8(22-7-23-12)6-9(16(28)25-5-1-2-10(25)14(19)26)24-15(27)11-13(18)21-4-3-20-11/h3-4,7,9-10H,1-2,5-6H2,(H2,18,21)(H2,19,26)(H,22,23)(H,24,27)/t9-,10-/m0/s1

Standard InChI Key:  JQKWWZFDAHSXFS-UWVGGRQHSA-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: 451.29

Molecular Weight (Monoisotopic): 450.0763

AlogP: -0.64

#Rotatable Bonds: 6

Polar Surface Area: 172.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.81

CX Basic pKa: 5.48

CX LogP: -1.57

CX LogD: -1.58

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.45

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