ID: ALA605114

Max Phase: Preclinical

Molecular Formula: C26H22N2O5S2

Molecular Weight: 506.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC

Standard InChI:  InChI=1S/C26H22N2O5S2/c1-32-21-10-6-9-18(23(21)33-2)19-12-11-17(15-27-19)14-22-24(29)28(26(34)35-22)20(25(30)31)13-16-7-4-3-5-8-16/h3-12,14-15,20H,13H2,1-2H3,(H,30,31)/b22-14-/t20-/m0/s1

Standard InChI Key:  JQTVGMOPYOBVAL-ALFKQNEGSA-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: 506.61

Molecular Weight (Monoisotopic): 506.0970

AlogP: 4.66

#Rotatable Bonds: 8

Polar Surface Area: 88.96

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: 3.02

CX LogP: 4.68

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.01

References

1. Bernardo PH, Sivaraman T, Wan KF, Xu J, Krishnamoorthy J, Song CM, Tian L, Chin JS, Lim DS, Mok HY, Yu VC, Tong JC, Chai CL..  (2010)  Structural insights into the design of small molecule inhibitors that selectively antagonize Mcl-1.,  53  (5): [PMID:20158203] [10.1021/jm901469p]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data