N1-(4-((2-Aminophenyl)carbamoyl)phenyl)-N14-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)tetradecanediamide

ID: ALA5081102

PubChem CID: 156808366

Max Phase: Preclinical

Molecular Formula: C49H65N7O6S

Molecular Weight: 880.17

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)CCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C49H65N7O6S/c1-33-44(63-32-52-33)35-23-21-34(22-24-35)30-51-47(61)41-29-38(57)31-56(41)48(62)45(49(2,3)4)55-43(59)20-14-12-10-8-6-5-7-9-11-13-19-42(58)53-37-27-25-36(26-28-37)46(60)54-40-18-16-15-17-39(40)50/h15-18,21-28,32,38,41,45,57H,5-14,19-20,29-31,50H2,1-4H3,(H,51,61)(H,53,58)(H,54,60)(H,55,59)/t38-,41+,45-/m1/s1

Standard InChI Key: AHURBROGQUEMLW-XVYMMXEDSA-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: 880.17	Molecular Weight (Monoisotopic): 879.4717	AlogP: 8.38	#Rotatable Bonds: 22
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: 12.67	CX Basic pKa: 3.24	CX LogP: 6.64	CX LogD: 6.64
Aromatic Rings: 4	Heavy Atoms: 63	QED Weighted: 0.03	Np Likeness Score: -0.66

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-Aminophenyl)carbamoyl)phenyl)-N14-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)tetradecanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source