N1-(4-((2-Amino-4-fluorophenyl)carbamoyl)phenyl)-N9-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)nonanediamide

ID: ALA5079199

PubChem CID: 166630182

Max Phase: Preclinical

Molecular Formula: C44H54FN7O6S

Molecular Weight: 828.02

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C44H54FN7O6S/c1-27-39(59-26-48-27)29-14-12-28(13-15-29)24-47-42(57)36-23-33(53)25-52(36)43(58)40(44(2,3)4)51-38(55)11-9-7-5-6-8-10-37(54)49-32-19-16-30(17-20-32)41(56)50-35-21-18-31(45)22-34(35)46/h12-22,26,33,36,40,53H,5-11,23-25,46H2,1-4H3,(H,47,57)(H,49,54)(H,50,56)(H,51,55)/t33-,36+,40-/m1/s1

Standard InChI Key: ZMQIQFPWRGOCBN-KTHCSKACSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HDAC1 Tclin VHL/Histone deacetylase 1 (90 Activities)

Discover Target: HDAC1

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

HDAC2 Tclin VHL/Histone deacetylase 2 (81 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin VHL/Histone deacetylase 3 (77 Activities)

Discover Target: HDAC3

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: 828.02	Molecular Weight (Monoisotopic): 827.3840	AlogP: 6.57	#Rotatable Bonds: 17
Polar Surface Area: 195.85	Molecular Species: NEUTRAL	HBA: 9	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.56	CX Basic pKa: 2.78	CX LogP: 4.56	CX LogD: 4.56
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.05	Np Likeness Score: -0.87

References

1. Smalley JP, Baker IM, Pytel WA, Lin LY, Bowman KJ, Schwabe JWR, Cowley SM, Hodgkinson JT.. (2022) Optimization of Class I Histone Deacetylase PROTACs Reveals that HDAC1/2 Degradation is Critical to Induce Apoptosis and Cell Arrest in Cancer Cells., 65 (7.0): [PMID:35293758] [10.1021/acs.jmedchem.1c02179]

N1-(4-((2-Amino-4-fluorophenyl)carbamoyl)phenyl)-N9-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)nonanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source