2-(2-(6-(4-(3-(3-cyano-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinolin-7-yloxy)propyl)piperazin-1-yl)hexyloxy)ethoxy)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)acetamide

ID: ALA4748640

PubChem CID: 129072771

Max Phase: Preclinical

Molecular Formula: C48H54Cl2N8O10

Molecular Weight: 973.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C48H54Cl2N8O10/c1-64-39-26-37(33(49)24-34(39)50)54-45-30(27-51)28-52-36-25-41(40(65-2)23-32(36)45)68-20-8-14-57-17-15-56(16-18-57)13-5-3-4-6-19-66-21-22-67-29-43(60)53-35-10-7-9-31-44(35)48(63)58(47(31)62)38-11-12-42(59)55-46(38)61/h7,9-10,23-26,28,38H,3-6,8,11-22,29H2,1-2H3,(H,52,54)(H,53,60)(H,55,59,61)

Standard InChI Key:  OHGOKRHLLKPKJK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4748640

   ---

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: 973.91

Molecular Weight (Monoisotopic): 972.3340

AlogP: 6.19

#Rotatable Bonds: 23

Polar Surface Area: 213.99

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.46

CX Basic pKa: 8.37

CX LogP: 5.06

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -1.01

References

1. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

• Scientific Literature