ID: ALA4561339

Max Phase: Preclinical

Molecular Formula: C45H51N13O6

Molecular Weight: 869.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C45H51N13O6/c1-27-33-24-48-45(51-40(33)57(30-9-4-5-10-30)43(63)38(27)28(2)59)49-36-15-13-31(23-47-36)55-21-19-54(20-22-55)25-29-26-56(53-52-29)18-7-3-6-17-46-34-12-8-11-32-39(34)44(64)58(42(32)62)35-14-16-37(60)50-41(35)61/h8,11-13,15,23-24,26,30,35,46H,3-7,9-10,14,16-22,25H2,1-2H3,(H,50,60,61)(H,47,48,49,51)

Standard InChI Key:  PEBAOKOWNDTABR-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: 869.99

Molecular Weight (Monoisotopic): 869.4085

AlogP: 4.15

#Rotatable Bonds: 15

Polar Surface Area: 222.54

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 5.66

CX LogP: 4.00

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -1.23

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