ID: ALA3782037

Max Phase: Preclinical

Molecular Formula: C18H25IN6O4

Molecular Weight: 516.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I

Standard InChI:  InChI=1S/C18H25IN6O4/c1-2-24-9-10(21-18(24)19)8-12(23-16(28)11-5-6-14(26)22-11)17(29)25-7-3-4-13(25)15(20)27/h9,11-13H,2-8H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1

Standard InChI Key:  FEYNLKPAUFBURK-AVGNSLFASA-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: 516.34

Molecular Weight (Monoisotopic): 516.0982

AlogP: -0.71

#Rotatable Bonds: 7

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: 10.76

CX Basic pKa: 4.04

CX LogP: -1.30

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.54

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