ID: ALA4438346

Max Phase: Preclinical

Molecular Formula: C32H35N5O5S

Molecular Weight: 601.73

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCNC(=O)C/C=C/[C@@H]2C)cc1

Standard InChI:  InChI=1S/C32H35N5O5S/c1-21-12-14-24(15-13-21)43(41,42)37-18-6-10-28(37)31-22(2)7-5-11-29(38)33-17-16-30(39)35-27(32(40)36-31)19-23-20-34-26-9-4-3-8-25(23)26/h3-10,12-15,18,20,22,27,31,34H,11,16-17,19H2,1-2H3,(H,33,38)(H,35,39)(H,36,40)/b7-5+/t22-,27-,31+/m0/s1

Standard InChI Key:  JXEIBTGJHIUMKM-BZWAUZEVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 601.73

Molecular Weight (Monoisotopic): 601.2359

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 142.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.90

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 0.10

References

1. Trilles R, Beglov D, Chen Q, He H, Wireman R, Reed A, Chennamadhavuni S, Panek JS, Brown LE, Vajda S, Porco JA, Kelley MR, Georgiadis MM..  (2019)  Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.,  62  (4): [PMID:30653918] [10.1021/acs.jmedchem.8b01529]

Source

Source(1):

• Scientific Literature