ID: ALA5170406

Max Phase: Preclinical

Molecular Formula: C18H12F3N3O2

Molecular Weight: 359.31

Representations

Canonical SMILES:  Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1

Standard InChI:  InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)

Standard InChI Key:  HUSMWXZHQVTDRU-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: 359.31

Molecular Weight (Monoisotopic): 359.0882

AlogP: 4.23

#Rotatable Bonds: 2

Polar Surface Area: 60.05

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 0.62

CX LogP: 4.30

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.24

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