ID: ALA4240266

Max Phase: Preclinical

Molecular Formula: C22H23ClF3N3O4

Molecular Weight: 485.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H23ClF3N3O4/c1-14(2)6-7-28(20(30)12-23)19-10-16(9-17(11-19)22(24,25)26)21(31)27-13-15-4-3-5-18(8-15)29(32)33/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,27,31)

Standard InChI Key:  UGFIPIXTQKVDIU-UHFFFAOYSA-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: 485.89

Molecular Weight (Monoisotopic): 485.1329

AlogP: 5.16

#Rotatable Bonds: 9

Polar Surface Area: 92.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.82

References

1. Lee HY, Suciu RM, Horning BD, Vinogradova EV, Ulanovskaya OA, Cravatt BF..  (2018)  Covalent inhibitors of nicotinamide N-methyltransferase (NNMT) provide evidence for target engagement challenges in situ.,  28  (16): [PMID:29731364] [10.1016/j.bmcl.2018.04.017]

Source

Source(1):

• Scientific Literature