N1-(((3r,5r,7r)-Adamantan-1-yl)methyl)-N7-(4-(2-(4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamido)ethyl)phenyl)heptanediamide

ID: ALA5087129

PubChem CID: 166631342

Max Phase: Preclinical

Molecular Formula: C44H57N7O4

Molecular Weight: 747.98

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCC(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1

Standard InChI: InChI=1S/C44H57N7O4/c1-29-11-17-37(18-12-29)51-31(3)41-30(2)48-50(43(55)42(41)49-51)21-7-10-38(52)45-20-19-32-13-15-36(16-14-32)47-40(54)9-6-4-5-8-39(53)46-28-44-25-33-22-34(26-44)24-35(23-33)27-44/h11-18,33-35H,4-10,19-28H2,1-3H3,(H,45,52)(H,46,53)(H,47,54)

Standard InChI Key: IBTLEGXUUCCPNA-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

PDE6D Tclin Phosphodiesterase 6D (241 Activities)

Discover Target: PDE6D

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

SW480 (6023 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 747.98	Molecular Weight (Monoisotopic): 747.4472	AlogP: 6.87	#Rotatable Bonds: 17
Polar Surface Area: 140.01	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.92	CX LogD: 5.92
Aromatic Rings: 4	Heavy Atoms: 55	QED Weighted: 0.10	Np Likeness Score: -1.20

N1-(((3r,5r,7r)-Adamantan-1-yl)methyl)-N7-(4-(2-(4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamido)ethyl)phenyl)heptanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source