(2S,4R)-1-((S)-2-Acetamido-3,3-dimethylbutanoyl)-N-(2-((12-((4-((2-aminophenyl)carbamoyl)phenyl)amino)-12-oxododecyl)oxy)-4-(4-methylthiazol-5-yl)benzyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA5077743

PubChem CID: 166626688

Max Phase: Preclinical

Molecular Formula: C49H65N7O7S

Molecular Weight: 896.17

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C

Standard InChI: InChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45+/m1/s1

Standard InChI Key: XPJGKIYHVFVWKJ-RPDGFKPBSA-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

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: 896.17	Molecular Weight (Monoisotopic): 895.4666	AlogP: 8.00	#Rotatable Bonds: 22
Polar Surface Area: 205.08	Molecular Species: NEUTRAL	HBA: 10	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.34	CX Basic pKa: 3.24	CX LogP: 5.77	CX LogD: 5.77
Aromatic Rings: 4	Heavy Atoms: 64	QED Weighted: 0.03	Np Likeness Score: -0.71

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]

(2S,4R)-1-((S)-2-Acetamido-3,3-dimethylbutanoyl)-N-(2-((12-((4-((2-aminophenyl)carbamoyl)phenyl)amino)-12-oxododecyl)oxy)-4-(4-methylthiazol-5-yl)benzyl)-4-hydroxypyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source