ID: ALA4442242

Max Phase: Preclinical

Molecular Formula: C23H20Cl2F3N5O2S

Molecular Weight: 558.41

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC[C@H](NC(=S)Nc4cccnc4)C3)c2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C23H20Cl2F3N5O2S/c24-17-11-16(35-23(26,27)28)5-6-18(17)34-19-7-9-30-21(20(19)25)33-10-2-4-15(13-33)32-22(36)31-14-3-1-8-29-12-14/h1,3,5-9,11-12,15H,2,4,10,13H2,(H2,31,32,36)/t15-/m0/s1

Standard InChI Key:  QSIQKTWTIMWDNS-HNNXBMFYSA-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: 558.41

Molecular Weight (Monoisotopic): 557.0667

AlogP: 6.43

#Rotatable Bonds: 6

Polar Surface Area: 71.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: 5.64

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.75

References

1. Ogasawara D, Ichu TA, Jing H, Hulce JJ, Reed A, Ulanovskaya OA, Cravatt BF..  (2019)  Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12).,  62  (3): [PMID:30720278] [10.1021/acs.jmedchem.8b01958]

Source

Source(1):

• Scientific Literature