ID: ALA5082914

Max Phase: Preclinical

Molecular Formula: C43H51FN12O7

Molecular Weight: 866.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21

Standard InChI:  InChI=1S/C43H51FN12O7/c1-25(2)55-24-48-37-38(52-43(53-39(37)55)54-16-18-62-19-17-54)47-22-33-49-29-20-27(44)28(21-30(29)50-33)45-14-7-5-3-4-6-8-15-46-35(58)23-63-32-11-9-10-26-36(32)42(61)56(41(26)60)31-12-13-34(57)51-40(31)59/h9-11,20-21,24-25,31,45H,3-8,12-19,22-23H2,1-2H3,(H,46,58)(H,49,50)(H,47,52,53)(H,51,57,59)

Standard InChI Key:  XZMGOWQHLJWQJN-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: 866.96

Molecular Weight (Monoisotopic): 866.3988

AlogP: 4.22

#Rotatable Bonds: 19

Polar Surface Area: 230.69

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.50

CX Basic pKa: 6.20

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -1.23

References

1. Niu T, Li K, Jiang L, Zhou Z, Hong J, Chen X, Dong X, He Q, Cao J, Yang B, Zhu CL..  (2022)  Noncovalent CDK12/13 dual inhibitors-based PROTACs degrade CDK12-Cyclin K complex and induce synthetic lethality with PARP inhibitor.,  228  [PMID:34864331] [10.1016/j.ejmech.2021.114012]

Source

Source(1):

• Scientific Literature