N-(2-Amino-phenyl)-4-(5-{2-[2-(2,6-dioxo-piperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-ylamino]-acetylamino}-pentanoylamino)-benzamide

ID: ALA4757641

Chembl Id: CHEMBL4757641

PubChem CID: 162656750

Max Phase: Preclinical

Molecular Formula: C33H33N7O7

Molecular Weight: 639.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C33H33N7O7/c34-22-7-1-2-8-23(22)38-30(44)19-11-13-20(14-12-19)37-26(41)10-3-4-17-35-28(43)18-36-24-9-5-6-21-29(24)33(47)40(32(21)46)25-15-16-27(42)39-31(25)45/h1-2,5-9,11-14,25,36H,3-4,10,15-18,34H2,(H,35,43)(H,37,41)(H,38,44)(H,39,42,45)

Standard InChI Key:  SRCGSXKCMDYLRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757641

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Molecule Features

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: 639.67

Molecular Weight (Monoisotopic): 639.2441

AlogP: 2.26

#Rotatable Bonds: 12

Polar Surface Area: 208.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 3.24

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.94

References

1. Cao F,de Weerd S,Chen D,Zwinderman MRH,van der Wouden PE,Dekker FJ.  (2020)  Induced protein degradation of histone deacetylases 3 (HDAC3) by proteolysis targeting chimera (PROTAC).,  208  [PMID:32971411] [10.1016/j.ejmech.2020.112800]

Source

Source(1):

• Scientific Literature