2-((S)-3-(Aminomethyl)piperidin-1-yl)-N-((R)-1-(3-methoxyphenyl)ethyl)-4-(pyrimidin-4-yl)benzamide

ID: ALA4465725

Chembl Id: CHEMBL4465725

PubChem CID: 155531372

Max Phase: Preclinical

Molecular Formula: C26H31N5O2

Molecular Weight: 445.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1

Standard InChI:  InChI=1S/C26H31N5O2/c1-18(20-6-3-7-22(13-20)33-2)30-26(32)23-9-8-21(24-10-11-28-17-29-24)14-25(23)31-12-4-5-19(15-27)16-31/h3,6-11,13-14,17-19H,4-5,12,15-16,27H2,1-2H3,(H,30,32)/t18-,19+/m1/s1

Standard InChI Key:  GVEIJKANJLOMJH-MOPGFXCFSA-N

Alternative Forms

  1. Parent:

    ALA4465725

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Associated Targets(Human)

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ROCK2 Tclin Rho-associated protein kinase (137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 445.57Molecular Weight (Monoisotopic): 445.2478AlogP: 3.82#Rotatable Bonds: 7
Polar Surface Area: 93.37Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.83CX LogP: 2.96CX LogD: 0.63
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -1.38

References

1. Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K..  (2018)  Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design.,  61  (24): [PMID:30384606] [10.1021/acs.jmedchem.8b01098]

Source