N1-(4-((2-Aminophenyl)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: ALA5076622

PubChem CID: 166626338

Max Phase: Preclinical

Molecular Formula: C44H55N7O6S

Molecular Weight: 810.03

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)Nc3ccccc3N)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C44H55N7O6S/c1-28-39(58-27-47-28)30-18-16-29(17-19-30)25-46-42(56)36-24-33(52)26-51(36)43(57)40(44(2,3)4)50-38(54)15-9-7-5-6-8-14-37(53)48-32-22-20-31(21-23-32)41(55)49-35-13-11-10-12-34(35)45/h10-13,16-23,27,33,36,40,52H,5-9,14-15,24-26,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t33-,36+,40-/m1/s1

Standard InChI Key: XXPSDQVUSUURLT-KTHCSKACSA-N

Molfile:

 
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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: 810.03	Molecular Weight (Monoisotopic): 809.3935	AlogP: 6.43	#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: 3.24	CX LogP: 4.41	CX LogD: 4.41
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.05	Np Likeness Score: -0.72

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)-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