ID: ALA3781873

Max Phase: Preclinical

Molecular Formula: C16H20I2N6O4

Molecular Weight: 614.18

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H20I2N6O4/c17-12-8(22-16(18)23-12)6-9(21-14(27)7-3-4-11(25)20-7)15(28)24-5-1-2-10(24)13(19)26/h7,9-10H,1-6H2,(H2,19,26)(H,20,25)(H,21,27)(H,22,23)/t7-,9-,10-/m0/s1

Standard InChI Key:  VSZJRQLOONCQGF-HGNGGELXSA-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: 614.18

Molecular Weight (Monoisotopic): 613.9635

AlogP: -0.60

#Rotatable Bonds: 6

Polar Surface Area: 150.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.78

CX Basic pKa: 3.46

CX LogP: -0.60

CX LogD: -0.62

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.40

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