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Compounds
ALA3221813

(S)-6-methoxy-N-(2-((S)-1-methylpyrrolidin-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl)chroman-3-carboxamide

ID: ALA3221813

Chembl Id: CHEMBL3221813

PubChem CID: 90668079

Max Phase: Preclinical

Molecular Formula: C25H28N4O4

Molecular Weight: 448.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2

Standard InChI: InChI=1S/C25H28N4O4/c1-29-8-7-21(14-29)33-24-11-16(19-12-26-27-13-19)3-5-22(24)28-25(30)18-9-17-10-20(31-2)4-6-23(17)32-15-18/h3-6,10-13,18,21H,7-9,14-15H2,1-2H3,(H,26,27)(H,28,30)/t18-,21-/m0/s1

Standard InChI Key: OZBHPAKTNOSDFP-RXVVDRJESA-N

Alternative Forms

Parent:

ALA3221813
(3S)-6-methoxy-N-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

Associated Targets(Human)

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

CDC42BPA Tchem Serine/threonine-protein kinase MRCK-A (2525 Activities)

Discover Target: CDC42BPA

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

Associated Targets(non-human)

Rock2 Rho-associated protein kinase 2 (125 Activities)

Discover Target: Rock2

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: 448.52	Molecular Weight (Monoisotopic): 448.2111	AlogP: 3.36	#Rotatable Bonds: 6
Polar Surface Area: 88.71	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.19	CX Basic pKa: 8.43	CX LogP: 2.72	CX LogD: 1.65
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.60	Np Likeness Score: -1.05

References

1. Chen YT, Vojkovsky T, Fang X, Pocas JR, Grant W, Handy AMW, Schroter T, LoGrasso P, Bannister TD, Feng Y. (2011) Asymmetric synthesis of potent chroman-based Rho kinase (ROCK-II) inhibitors, 2 (1): [10.1039/C0MD00194E]

Source

Source(1):

Scientific Literature