ID: ALA3600454

Max Phase: Preclinical

Molecular Formula: C17H19Br2N7O3

Molecular Weight: 529.19

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19Br2N7O3/c1-8-6-22-11(7-21-8)15(28)23-10(5-9-13(18)25-17(19)24-9)16(29)26-4-2-3-12(26)14(20)27/h6-7,10,12H,2-5H2,1H3,(H2,20,27)(H,23,28)(H,24,25)/t10-,12-/m0/s1

Standard InChI Key:  ZWYVFBBBUUPCJC-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: 529.19

Molecular Weight (Monoisotopic): 526.9916

AlogP: 0.85

#Rotatable Bonds: 6

Polar Surface Area: 146.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.49

CX Basic pKa: 3.24

CX LogP: -0.79

CX LogD: -0.82

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.81

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