ID: ALA4216140

Max Phase: Preclinical

Molecular Formula: C26H26FN5O

Molecular Weight: 443.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(CF)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1

Standard InChI Key:  YLSHDLCSANAKPH-QHCPKHFHSA-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: 443.53

Molecular Weight (Monoisotopic): 443.2121

AlogP: 5.02

#Rotatable Bonds: 9

Polar Surface Area: 93.66

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 8.34

CX LogP: 3.79

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -0.97

References

1. Muth A, Subramanian V, Beaumont E, Nagar M, Kerry P, McEwan P, Srinath H, Clancy K, Parelkar S, Thompson PR..  (2017)  Development of a Selective Inhibitor of Protein Arginine Deiminase 2.,  60  (7): [PMID:28328217] [10.1021/acs.jmedchem.7b00274]

Source

Source(1):

• Scientific Literature