ID: ALA2348288

Max Phase: Preclinical

Molecular Formula: C19H23I2N3O3

Molecular Weight: 595.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1

Standard InChI:  InChI=1S/C19H23I2N3O3/c1-11(2)24-19(26)23-10-13(22)7-12-8-16(20)18(17(21)9-12)27-15-5-3-14(25)4-6-15/h3-6,8-9,11,13,25H,7,10,22H2,1-2H3,(H2,23,24,26)/t13-/m0/s1

Standard InChI Key:  AIHYOACPXUHOBO-ZDUSSCGKSA-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: 595.22

Molecular Weight (Monoisotopic): 594.9829

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 96.61

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa: 8.90

CX LogP: 3.82

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.27

References

1. Actis M, Inoue A, Evison B, Perry S, Punchihewa C, Fujii N..  (2013)  Small molecule inhibitors of PCNA/PIP-box interaction suppress translesion DNA synthesis.,  21  (7): [PMID:23395113] [10.1016/j.bmc.2013.01.022]

Source

Source(1):

• Scientific Literature