ID: ALA3780645

Max Phase: Preclinical

Molecular Formula: C17H23IN6O4

Molecular Weight: 502.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I

Standard InChI:  InChI=1S/C17H23IN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1

Standard InChI Key:  OFYWNYOFFZRGTD-SRVKXCTJSA-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: 502.31

Molecular Weight (Monoisotopic): 502.0826

AlogP: -1.19

#Rotatable Bonds: 6

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: 10.79

CX Basic pKa: 4.08

CX LogP: -1.65

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.47

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