ID: ALA4846921

Max Phase: Preclinical

Molecular Formula: C25H28N6O2S2

Molecular Weight: 508.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)21-9-7-19(8-10-21)27-25-26-16-23-24(28-25)22(17-34-23)18-5-4-6-20(15-18)29-35(2,32)33/h4-10,15-17,29H,3,11-14H2,1-2H3,(H,26,27,28)

Standard InChI Key:  MQMVBXQAIMTOTQ-UHFFFAOYSA-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: 508.67

Molecular Weight (Monoisotopic): 508.1715

AlogP: 4.62

#Rotatable Bonds: 7

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.61

CX Basic pKa: 8.21

CX LogP: 3.61

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.89

References

1. Cho H, Shin I, Yoon H, Jeon E, Lee J, Kim Y, Ryu S, Song C, Kwon NH, Moon Y, Kim S, Kim ND, Choi HG, Sim T..  (2021)  Identification of Thieno[3,2-d]pyrimidine Derivatives as Dual Inhibitors of Focal Adhesion Kinase and FMS-like Tyrosine Kinase 3.,  64  (16.0): [PMID:34324343] [10.1021/acs.jmedchem.1c00459]

Source

Source(1):

• Scientific Literature