N1-(4-((2-Aminophenyl)carbamoyl)phenyl)-N11-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)undecanediamide

ID: ALA5083841

PubChem CID: 166630316

Max Phase: Preclinical

Molecular Formula: C46H59N7O6S

Molecular Weight: 838.09

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

Standard InChI: InChI=1S/C46H59N7O6S/c1-30-41(60-29-49-30)32-20-18-31(19-21-32)27-48-44(58)38-26-35(54)28-53(38)45(59)42(46(2,3)4)52-40(56)17-11-9-7-5-6-8-10-16-39(55)50-34-24-22-33(23-25-34)43(57)51-37-15-13-12-14-36(37)47/h12-15,18-25,29,35,38,42,54H,5-11,16-17,26-28,47H2,1-4H3,(H,48,58)(H,50,55)(H,51,57)(H,52,56)/t35-,38+,42-/m1/s1

Standard InChI Key: LNVRDNANRZUWIH-DRTKLYQKSA-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: 838.09	Molecular Weight (Monoisotopic): 837.4248	AlogP: 7.21	#Rotatable Bonds: 19
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: 5.30	CX LogD: 5.30
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.04	Np Likeness Score: -0.69

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)-N11-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)undecanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source