ID: ALA4548417

Max Phase: Preclinical

Molecular Formula: C47H57N11O10

Molecular Weight: 936.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C47H57N11O10/c1-29-34-27-51-47(54-42(34)57(31-6-3-4-7-31)45(64)40(29)30(2)59)52-37-12-10-32(26-50-37)56-18-16-55(17-19-56)28-39(61)49-15-21-67-23-25-68-24-22-66-20-14-48-35-9-5-8-33-41(35)46(65)58(44(33)63)36-11-13-38(60)53-43(36)62/h5,8-10,12,26-27,31,36,48H,3-4,6-7,11,13-25,28H2,1-2H3,(H,49,61)(H,53,60,62)(H,50,51,52,54)

Standard InChI Key:  UTSBHEVQCONLCR-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: 936.04

Molecular Weight (Monoisotopic): 935.4290

AlogP: 2.36

#Rotatable Bonds: 21

Polar Surface Area: 248.62

Molecular Species: NEUTRAL

HBA: 18

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 6.10

CX LogP: 1.87

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: -1.10

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]

2. Anderson NA, Cryan J, Ahmed A, Dai H, McGonagle GA, Rozier C, Benowitz AB..  (2020)  Selective CDK6 degradation mediated by cereblon, VHL, and novel IAP-recruiting PROTACs.,  30  (9): [PMID:32184044] [10.1016/j.bmcl.2020.127106]

3. Bricelj A, Dora Ng YL, Ferber D, Kuchta R, Müller S, Monschke M, Wagner KG, Krönke J, Sosič I, Gütschow M, Steinebach C..  (2021)  Influence of Linker Attachment Points on the Stability and Neosubstrate Degradation of Cereblon Ligands.,  12  (11.0): [PMID:34795861] [10.1021/acsmedchemlett.1c00368]

Source

Source(1):

• Scientific Literature