ID: ALA4448981

Max Phase: Preclinical

Molecular Formula: C43H50N14O6

Molecular Weight: 858.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n1C1CCCC1

Standard InChI:  InChI=1S/C43H50N14O6/c1-52(2)41(61)34-22-27-23-46-43(49-38(27)56(34)29-6-3-4-7-29)47-35-12-10-30(24-45-35)54-17-15-53(16-18-54)25-28-26-55(51-50-28)19-21-63-20-14-44-32-9-5-8-31-37(32)42(62)57(40(31)60)33-11-13-36(58)48-39(33)59/h5,8-10,12,22-24,26,29,33,44H,3-4,6-7,11,13-21,25H2,1-2H3,(H,48,58,59)(H,45,46,47,49)

Standard InChI Key:  XSQYNPNILAPKLU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 858.96

Molecular Weight (Monoisotopic): 858.4038

AlogP: 2.83

#Rotatable Bonds: 15

Polar Surface Area: 217.94

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.28

CX Basic pKa: 5.66

CX LogP: 2.54

CX LogD: 2.53

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.10

Np Likeness Score: -1.51

References

1. Su S, Yang Z, Gao H, Yang H, Zhu S, An Z, Wang J, Li Q, Chandarlapaty S, Deng H, Wu W, Rao Y..  (2019)  Potent and Preferential Degradation of CDK6 via Proteolysis Targeting Chimera Degraders.,  62  (16): [PMID:31330105] [10.1021/acs.jmedchem.9b00871]

Source

Source(1):

• Scientific Literature