(N1-(3-oxoisoindoline)benzoyl-N5-(2-fluoro-1-iminoethyl)-1-(4-ethoxy-1-ethyl-benzo[d]imidazol-2-yl)-L-ornithine)

ID: ALA4211403

Chembl Id: CHEMBL4211403

PubChem CID: 142365825

Max Phase: Preclinical

Molecular Formula: C25H29FN6O3

Molecular Weight: 480.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C

Standard InChI:  InChI=1S/C25H29FN6O3/c1-3-35-19-11-5-10-18-22(19)31-23(32(18)2)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1

Standard InChI Key:  AKTTZWGLDIDSGC-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4211403

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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

Calculated Properties

Molecular Weight: 480.54

Molecular Weight (Monoisotopic): 480.2285

AlogP: 3.00

#Rotatable Bonds: 10

Polar Surface Area: 121.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.18

CX Basic pKa: 8.34

CX LogP: 1.39

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.65

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