ID: ALA5187005

Max Phase: Preclinical

Molecular Formula: C18H20N4O2S

Molecular Weight: 356.45

Representations

Canonical SMILES:  CNS(=O)(=O)c1ccc(NCc2ccccc2)c(-c2cn(C)cn2)c1

Standard InChI:  InChI=1S/C18H20N4O2S/c1-19-25(23,24)15-8-9-17(20-11-14-6-4-3-5-7-14)16(10-15)18-12-22(2)13-21-18/h3-10,12-13,19-20H,11H2,1-2H3

Standard InChI Key:  BSDJXXKZYCUTJC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 356.45

Molecular Weight (Monoisotopic): 356.1307

AlogP: 2.61

#Rotatable Bonds: 6

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 5.49

CX LogP: 2.14

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.52

References

1. Heinrich T, Peterson C, Schneider R, Garg S, Schwarz D, Gunera J, Seshire A, Kötzner L, Schlesiger S, Musil D, Schilke H, Doerfel B, Diehl P, Böpple P, Lemos AR, Sousa PMF, Freire F, Bandeiras TM, Carswell E, Pearson N, Sirohi S, Hooker M, Trivier E, Broome R, Balsiger A, Crowden A, Dillon C, Wienke D..  (2022)  Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106.,  65  (13.0): [PMID:35763499] [10.1021/acs.jmedchem.2c00403]

Source

Source(1):

• Scientific Literature