ID: ALA4214962

Max Phase: Preclinical

Molecular Formula: C24H27FN6O3

Molecular Weight: 466.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C

Standard InChI:  InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1

Standard InChI Key:  DMTSALXYYYZIBF-INIZCTEOSA-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: 466.52

Molecular Weight (Monoisotopic): 466.2129

AlogP: 2.61

#Rotatable Bonds: 9

Polar Surface Area: 121.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 8.34

CX LogP: 1.03

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.52

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