ID: ALA2348287

Max Phase: Preclinical

Molecular Formula: C17H18I2N2O3

Molecular Weight: 552.15

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H18I2N2O3/c1-10(22)21-9-12(20)6-11-7-15(18)17(16(19)8-11)24-14-4-2-13(23)3-5-14/h2-5,7-8,12,23H,6,9,20H2,1H3,(H,21,22)/t12-/m0/s1

Standard InChI Key:  YGEXPFSUHGITMG-LBPRGKRZSA-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: 552.15

Molecular Weight (Monoisotopic): 551.9407

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 84.58

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa: 8.90

CX LogP: 3.16

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: 0.26

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