4-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo-[3,4-d]pyridazin-6-yl)-N-(5-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)pentyl)butanamide

ID: ALA4649810

PubChem CID: 156022180

Max Phase: Preclinical

Molecular Formula: C36H40N8O6

Molecular Weight: 680.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C36H40N8O6/c1-21-12-14-24(15-13-21)44-23(3)30-22(2)40-42(36(50)32(30)41-44)20-8-11-28(45)38-19-6-4-5-18-37-26-10-7-9-25-31(26)35(49)43(34(25)48)27-16-17-29(46)39-33(27)47/h7,9-10,12-15,27,37H,4-6,8,11,16-20H2,1-3H3,(H,38,45)(H,39,46,47)

Standard InChI Key:  JJAOWBPHOQZIJX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4649810

   ---

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: 680.77

Molecular Weight (Monoisotopic): 680.3071

AlogP: 3.09

#Rotatable Bonds: 13

Polar Surface Area: 177.39

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.17

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -1.23

References

1. Cheng J, Li Y, Wang X, Dong G, Sheng C..  (2020)  Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer.,  63  (14): [PMID:32603594] [10.1021/acs.jmedchem.0c00929]

Source

Source(1):

• Scientific Literature