ID: ALA3600447

Max Phase: Preclinical

Molecular Formula: C20H27N7O3

Molecular Weight: 413.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C20H27N7O3/c1-3-5-17-24-10-13(25-17)8-14(20(30)27-7-4-6-16(27)18(21)28)26-19(29)15-11-22-12(2)9-23-15/h9-11,14,16H,3-8H2,1-2H3,(H2,21,28)(H,24,25)(H,26,29)/t14-,16-/m0/s1

Standard InChI Key:  NPLIIIBZQXQGPW-HOCLYGCPSA-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: 413.48

Molecular Weight (Monoisotopic): 413.2175

AlogP: 0.28

#Rotatable Bonds: 8

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: 13.33

CX Basic pKa: 6.94

CX LogP: -1.06

CX LogD: -1.18

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.07

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