ID: ALA3735789

Max Phase: Preclinical

Molecular Formula: C27H22FIN4O3

Molecular Weight: 596.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc([123I])cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

Standard InChI:  InChI=1S/C27H22FIN4O3/c28-23-10-5-17(16-24-20-3-1-2-4-21(20)25(34)31-30-24)15-22(23)27(36)33-13-11-32(12-14-33)26(35)18-6-8-19(29)9-7-18/h1-10,15H,11-14,16H2,(H,31,34)/i29-4

Standard InChI Key:  QOCIPUHZHXLQMK-GZUOPVTASA-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: 596.40

Molecular Weight (Monoisotopic): 596.0721

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 86.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.58

References

1. Zmuda F, Malviya G, Blair A, Boyd M, Chalmers AJ, Sutherland A, Pimlott SL..  (2015)  Synthesis and Evaluation of a Radioiodinated Tracer with Specificity for Poly(ADP-ribose) Polymerase-1 (PARP-1) in Vivo.,  58  (21): [PMID:26469301] [10.1021/acs.jmedchem.5b01324]

Source

Source(1):

• Scientific Literature