N1-(4-((2-Amino-5-(thiophen-2-yl)phenyl)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: ALA5085422

PubChem CID: 166634866

Max Phase: Preclinical

Molecular Formula: C48H57N7O6S2

Molecular Weight: 892.16

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)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C48H57N7O6S2/c1-30-43(63-29-51-30)32-16-14-31(15-17-32)27-50-46(60)39-26-36(56)28-55(39)47(61)44(48(2,3)4)54-42(58)13-9-7-5-6-8-12-41(57)52-35-21-18-33(19-22-35)45(59)53-38-25-34(20-23-37(38)49)40-11-10-24-62-40/h10-11,14-25,29,36,39,44,56H,5-9,12-13,26-28,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t36-,39+,44-/m1/s1

Standard InChI Key: SLSLECNMOKDWNA-INMVVMDYSA-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

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: 892.16	Molecular Weight (Monoisotopic): 891.3812	AlogP: 8.16	#Rotatable Bonds: 18
Polar Surface Area: 195.85	Molecular Species: NEUTRAL	HBA: 10	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.56	CX Basic pKa: 2.93	CX LogP: 5.84	CX LogD: 5.84
Aromatic Rings: 5	Heavy Atoms: 63	QED Weighted: 0.04	Np Likeness Score: -0.86

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-5-(thiophen-2-yl)phenyl)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