ID: ALA4525644

Max Phase: Preclinical

Molecular Formula: C63H71Cl2N15O8

Molecular Weight: 1237.26

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)NCCOCCn3cc(CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)nn3)C(=O)C2)c(OC(C)C)c1

Standard InChI:  InChI=1S/C63H71Cl2N15O8/c1-39(2)88-52-32-49(86-5)19-20-50(52)59-70-57(42-10-14-44(64)15-11-42)58(43-12-16-45(65)17-13-43)80(59)63(85)77-28-27-76(55(83)38-77)37-54(82)66-22-30-87-31-29-78-36-46(72-73-78)35-74-23-25-75(26-24-74)48-18-21-53(67-33-48)69-62-68-34-51-40(3)56(41(4)81)61(84)79(60(51)71-62)47-8-6-7-9-47/h10-21,32-34,36,39,47,57-58H,6-9,22-31,35,37-38H2,1-5H3,(H,66,82)(H,67,68,69,71)/t57-,58+/m1/s1

Standard InChI Key:  XOBMSOHEKLPOSA-LTKUFQEZSA-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: 1237.26

Molecular Weight (Monoisotopic): 1235.4987

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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