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Compounds
ALA3321926

(R)-3-cyclohexyl-N-(3,4-dimethoxybenzyl)-2-(3-(2-(3,4-dimethoxyphenyl)acetyl)guanidino)propanamide

ID: ALA3321926

Chembl Id: CHEMBL3321926

PubChem CID: 90285987

Max Phase: Preclinical

Molecular Formula: C29H40N4O6

Molecular Weight: 540.66

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC

Standard InChI: InChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1

Standard InChI Key: JBDHGEVVWPHZDD-JOCHJYFZSA-N

Alternative Forms

Parent:

ALA3321926
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide

Associated Targets(Human)

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

REN Tclin Renin (5251 Activities)

Discover Target: REN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

CTSD Cathepsin D (510 Activities)

Discover Target: CTSD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 540.66	Molecular Weight (Monoisotopic): 540.2948	AlogP: 3.56	#Rotatable Bonds: 12
Polar Surface Area: 131.00	Molecular Species: NEUTRAL	HBA: 7	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.37	CX Basic pKa: 8.16	CX LogP: 3.49	CX LogD: 2.66
Aromatic Rings: 2	Heavy Atoms: 39	QED Weighted: 0.24	Np Likeness Score: -0.29

References

1. Grädler U, Czodrowski P, Tsaklakidis C, Klein M, Werkmann D, Lindemann S, Maskos K, Leuthner B.. (2014) Structure-based optimization of non-peptidic Cathepsin D inhibitors., 24 (17): [PMID:25086681] [10.1016/j.bmcl.2014.07.054]

Source

Source(1):

Scientific Literature