ID: ALA3601786

Max Phase: Preclinical

Molecular Formula: C18H21I2N7O3

Molecular Weight: 637.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I

Standard InChI:  InChI=1S/C18H21I2N7O3/c1-2-26-14(19)10(25-18(26)20)8-11(24-16(29)12-9-22-5-6-23-12)17(30)27-7-3-4-13(27)15(21)28/h5-6,9,11,13H,2-4,7-8H2,1H3,(H2,21,28)(H,24,29)/t11-,13-/m0/s1

Standard InChI Key:  DGXZNFJLWJRJCR-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: 637.22

Molecular Weight (Monoisotopic): 636.9795

AlogP: 0.72

#Rotatable Bonds: 7

Polar Surface Area: 136.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa: 3.04

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.00

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