ID: ALA2348289

Max Phase: Preclinical

Molecular Formula: C20H23I2N3O4

Molecular Weight: 623.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](CNC(=O)N1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1

Standard InChI:  InChI=1S/C20H23I2N3O4/c21-17-10-13(9-14(23)12-24-20(27)25-5-7-28-8-6-25)11-18(22)19(17)29-16-3-1-15(26)2-4-16/h1-4,10-11,14,26H,5-9,12,23H2,(H,24,27)/t14-/m0/s1

Standard InChI Key:  QKYPMVYNTMNELG-AWEZNQCLSA-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: 623.23

Molecular Weight (Monoisotopic): 622.9778

AlogP: 3.31

#Rotatable Bonds: 6

Polar Surface Area: 97.05

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa: 8.90

CX LogP: 3.06

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.51

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