ID: ALA3780802

Max Phase: Preclinical

Molecular Formula: C18H24I2N6O4

Molecular Weight: 642.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(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/C18H24I2N6O4/c1-2-25-14(19)10(24-18(25)20)8-11(23-16(29)9-5-6-13(27)22-9)17(30)26-7-3-4-12(26)15(21)28/h9,11-12H,2-8H2,1H3,(H2,21,28)(H,22,27)(H,23,29)/t9-,11-,12-/m0/s1

Standard InChI Key:  MYMJQRIIXGBYRP-DLOVCJGASA-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: 642.24

Molecular Weight (Monoisotopic): 641.9948

AlogP: -0.11

#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: 10.50

CX Basic pKa: 3.04

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.53

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