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Compounds
ALA306666

(6aR,9aS)-3-(Cyclohexylmethyl)-5,6a,7,8,9,9a-hexahydro-5-methyl-2-(phenylmethyl)cyclopent[4,5]imidazo[2,1-b]purin-4(3H)-one

ID: ALA306666

Chembl Id: CHEMBL306666

PubChem CID: 10669652

Max Phase: Preclinical

Molecular Formula: C25H31N5O

Molecular Weight: 417.56

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)c2c(nc(Cc3ccccc3)n2CC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12

Standard InChI: InChI=1S/C25H31N5O/c1-28-24(31)22-23(30-20-14-8-13-19(20)26-25(28)30)27-21(15-17-9-4-2-5-10-17)29(22)16-18-11-6-3-7-12-18/h2,4-5,9-10,18-20H,3,6-8,11-16H2,1H3/t19-,20+/m1/s1

Standard InChI Key: DDEYHCUUMKVINB-UXHICEINSA-N

Alternative Forms

Parent:

ALA306666
(11R,15S)-4-benzyl-5-(cyclohexylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

Associated Targets(non-human)

PDE1B Phosphodiesterase 1 (205 Activities)

Discover Target: PDE1B

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

PDE3B Phosphodiesterase 3B (112 Activities)

Discover Target: PDE3B

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

PDE5A Phosphodiesterase 5A (420 Activities)

Discover Target: PDE5A

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: 417.56	Molecular Weight (Monoisotopic): 417.2529	AlogP: 4.24	#Rotatable Bonds: 4
Polar Surface Area: 53.73	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.86	CX LogP: 4.87	CX LogD: 4.87
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.75	Np Likeness Score: -0.55

References

1. Ahn HS, Bercovici A, Boykow G, Bronnenkant A, Chackalamannil S, Chow J, Cleven R, Cook J, Czarniecki M, Domalski C, Fawzi A, Green M, Gündes A, Ho G, Laudicina M, Lindo N, Ma K, Manna M, McKittrick B, Mirzai B, Nechuta T, Neustadt B, Puchalski C, Pula K, Zhang H.. (1997) Potent tetracyclic guanine inhibitors of PDE1 and PDE5 cyclic guanosine monophosphate phosphodiesterases with oral antihypertensive activity., 40 (14): [PMID:9216839] [10.1021/jm9608467]
2. Mittal A, Paliwal S, Sharma M, Singh A, Sharma S, Yadav D.. (2014) Pharmacophore based virtual screening, molecular docking and biological evaluation to identify novel PDE5 inhibitors with vasodilatory activity., 24 (14): [PMID:24856068] [10.1016/j.bmcl.2014.05.004]

Source

Source(1):

Scientific Literature