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3-Benzyl-2,5,7,7-tetramethyl-7,8-dihydro-2H,5H-1,2,5,6,8a-pentaaza-as-indacen-4-one

ID: ALA137712

Chembl Id: CHEMBL137712

PubChem CID: 9883678

Max Phase: Preclinical

Molecular Formula: C18H21N5O

Molecular Weight: 323.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC(C)(C)N=C12

Standard InChI: InChI=1S/C18H21N5O/c1-18(2)11-23-15-14(16(24)21(3)17(23)19-18)13(22(4)20-15)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3

Standard InChI Key: XZXFCSVKXLUIFK-UHFFFAOYSA-N

Parent:

ALA137712
5-Benzyl-4,8,11,11-tetramethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

PDE1B Phosphodiesterase 1 (205 Activities)

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

PDE3B Phosphodiesterase 3B (112 Activities)

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

PDE5A Phosphodiesterase 5A (420 Activities)

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

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

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

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

Molecular Weight: 323.40	Molecular Weight (Monoisotopic): 323.1746	AlogP: 2.05	#Rotatable Bonds: 2
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: 2.33	CX LogP: 2.78	CX LogD: 2.78
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.85	Np Likeness Score: -0.35

1. Xia Y, Chackalamannil S, Czarniecki M, Tsai H, Vaccaro H, Cleven R, Cook J, Fawzi A, Watkins R, Zhang H.. (1997) Synthesis and evaluation of polycyclic pyrazolo[3,4-d]pyrimidines as PDE1 and PDE5 cGMP phosphodiesterase inhibitors., 40 (26): [PMID:9435906] [10.1021/jm970495b]

Source(1):