ID: ALA3601781

Max Phase: Preclinical

Molecular Formula: C17H20BrN7O3

Molecular Weight: 450.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc(C(=O)N[C@@H](Cc2nc[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1

Standard InChI:  InChI=1S/C17H20BrN7O3/c1-9-6-21-12(7-20-9)16(27)24-11(5-10-14(18)23-8-22-10)17(28)25-4-2-3-13(25)15(19)26/h6-8,11,13H,2-5H2,1H3,(H2,19,26)(H,22,23)(H,24,27)/t11-,13-/m0/s1

Standard InChI Key:  JDIARTVEJLXNKZ-AAEUAGOBSA-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: 450.30

Molecular Weight (Monoisotopic): 449.0811

AlogP: 0.09

#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: 10.81

CX Basic pKa: 5.48

CX LogP: -1.86

CX LogD: -1.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.83

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