ID: ALA3601784

Max Phase: Preclinical

Molecular Formula: C16H17I2N7O3

Molecular Weight: 609.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)c1cnccn1

Standard InChI:  InChI=1S/C16H17I2N7O3/c17-12-8(23-16(18)24-12)6-9(22-14(27)10-7-20-3-4-21-10)15(28)25-5-1-2-11(25)13(19)26/h3-4,7,9,11H,1-2,5-6H2,(H2,19,26)(H,22,27)(H,23,24)/t9-,11-/m0/s1

Standard InChI Key:  PBNFVLRTBHZJGT-ONGXEEELSA-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: 609.17

Molecular Weight (Monoisotopic): 608.9482

AlogP: 0.23

#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: 8.78

CX Basic pKa: 3.46

CX LogP: -0.27

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.91

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