N1-(4-((2-Amino-5-(thiophen-2-yl)phenyl)carbamoyl)phenyl)-N12-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)-carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-dodecanediamide

ID: ALA5080047

PubChem CID: 166629730

Max Phase: Preclinical

Molecular Formula: C51H63N7O6S2

Molecular Weight: 934.24

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)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C51H63N7O6S2/c1-33-46(66-32-54-33)35-19-17-34(18-20-35)30-53-49(63)42-29-39(59)31-58(42)50(64)47(51(2,3)4)57-45(61)16-12-10-8-6-5-7-9-11-15-44(60)55-38-24-21-36(22-25-38)48(62)56-41-28-37(23-26-40(41)52)43-14-13-27-65-43/h13-14,17-28,32,39,42,47,59H,5-12,15-16,29-31,52H2,1-4H3,(H,53,63)(H,55,60)(H,56,62)(H,57,61)/t39-,42+,47-/m1/s1

Standard InChI Key: PYFJRWPCHWNACA-PDZNDIJHSA-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: 934.24	Molecular Weight (Monoisotopic): 933.4281	AlogP: 9.33	#Rotatable Bonds: 21
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: 12.67	CX Basic pKa: 2.93	CX LogP: 7.17	CX LogD: 7.17
Aromatic Rings: 5	Heavy Atoms: 66	QED Weighted: 0.03	Np Likeness Score: -0.82

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)-N12-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)-carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-dodecanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source