ID: ALA3600446

Max Phase: Preclinical

Molecular Formula: C19H25N7O3

Molecular Weight: 399.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C19H25N7O3/c1-2-4-16-23-10-12(24-16)9-13(25-18(28)14-11-21-6-7-22-14)19(29)26-8-3-5-15(26)17(20)27/h6-7,10-11,13,15H,2-5,8-9H2,1H3,(H2,20,27)(H,23,24)(H,25,28)/t13-,15-/m0/s1

Standard InChI Key:  UMCNKHFFWCXFKE-ZFWWWQNUSA-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: 399.46

Molecular Weight (Monoisotopic): 399.2019

AlogP: -0.03

#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: 13.21

CX Basic pKa: 6.94

CX LogP: -1.19

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.12

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