ID: ALA3780549

Max Phase: Preclinical

Molecular Formula: C23H26I2N6O4

Molecular Weight: 704.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C23H26I2N6O4/c24-19-15(29-23(25)31(19)12-13-5-2-1-3-6-13)11-16(28-21(34)14-8-9-18(32)27-14)22(35)30-10-4-7-17(30)20(26)33/h1-3,5-6,14,16-17H,4,7-12H2,(H2,26,33)(H,27,32)(H,28,34)/t14-,16-,17-/m0/s1

Standard InChI Key:  GTWVAFQZRLTJKI-XIRDDKMYSA-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: 704.31

Molecular Weight (Monoisotopic): 704.0105

AlogP: 0.92

#Rotatable Bonds: 8

Polar Surface Area: 139.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.52

CX Basic pKa: 2.96

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.59

References

1. Meena CL, Thakur A, Nandekar PP, Sharma SS, Sangamwar AT, Jain R..  (2016)  Synthesis and biology of ring-modified l-Histidine containing thyrotropin-releasing hormone (TRH) analogues.,  111  [PMID:26854379] [10.1016/j.ejmech.2016.01.038]

Source

Source(1):

• Scientific Literature