US8969333, YW3-56

ID: ALA3682418

Chembl Id: CHEMBL3682418

PubChem CID: 56970298

Max Phase: Preclinical

Molecular Formula: C27H32ClN5O2

Molecular Weight: 494.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)ccc2c1

Standard InChI:  InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)/t24-/m0/s1

Standard InChI Key:  LJJCYRVBDASIDX-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3682418

   YW3-56 (hydrochloride, technical grade)

2. Alternative Forms:

   

   ALA3682418

   ---

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: 494.04

Molecular Weight (Monoisotopic): 493.2245

AlogP: 3.91

#Rotatable Bonds: 11

Polar Surface Area: 97.32

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 3.24

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: -0.78

References

1.  (2015)  Therapeutic compositions and methods, 

2. Yang C, Dong ZZ, Zhang J, Teng D, Luo X, Li D, Zhou Y..  (2021)  Peptidylarginine deiminases 4 as a promising target in drug discovery.,  226  [PMID:34520958] [10.1016/j.ejmech.2021.113840]

Source

Source(2):

• Scientific Literature
• BindingDB Database