ID: ALA3780633

Max Phase: Preclinical

Molecular Formula: C17H22I2N6O4

Molecular Weight: 628.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I

Standard InChI:  InChI=1S/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/m0/s1

Standard InChI Key:  MNYJRTHLXBWSPD-LSJOCFKGSA-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: 628.21

Molecular Weight (Monoisotopic): 627.9792

AlogP: -0.59

#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: 10.53

CX Basic pKa: 3.07

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.43

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