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Compounds
ALA333994

1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-phenyl)-4-oxo-3,4,6,7-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-3-yl]-amide

ID: ALA333994

Chembl Id: CHEMBL333994

Cas Number: 167820-10-2

PubChem CID: 10455790

Max Phase: Preclinical

Molecular Formula: C26H19FN4O2

Molecular Weight: 438.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1

Standard InChI: InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1

Standard InChI Key: WKJDXKWFGJWGAS-DEOSSOPVSA-N

Alternative Forms

Parent:

ALA333994
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide

Associated Targets(Human)

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Discover Target: PDE4A

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

PDE3A Tclin Phosphodiesterase 3 (1749 Activities)

Discover Target: PDE3A

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

PDE5A Tclin Phosphodiesterase, PDE1/PDE5 (107 Activities)

Discover Target: PDE5A

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Pde4d Phosphodiesterase 4 (578 Activities)

Discover Target: Pde4d

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: 438.46	Molecular Weight (Monoisotopic): 438.1492	AlogP: 3.80	#Rotatable Bonds: 3
Polar Surface Area: 77.56	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.95	CX LogD: 3.95
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.51	Np Likeness Score: -0.62

References

1. Pascal Y, Andrianjara CR, Auclair E, Avenel N, Bertin B, Calvet A, Féru F, Lardon S, Moodley I, Ouagued M, Payne A, Pruniaux MP, Szilagyi C.. (2000) Synthesis and structure-activity relationships of 4-oxo-1-phenyl-3,4,6,7-tetrahydro-[1,4]diazepino[6,7,1-hi]indoles: novel PDE4 inhibitors., 10 (1): [PMID:10636238] [10.1016/s0960-894x(99)00573-9]
2. PubChem BioAssay data set,

Source

Source(2):