ID: ALA5087182

Max Phase: Preclinical

Molecular Formula: C47H59FN12O7

Molecular Weight: 923.06

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C47H59FN12O7/c1-29(2)59-28-52-41-42(56-47(57-43(41)59)58-20-22-66-23-21-58)51-26-37-53-33-24-31(48)32(25-34(33)54-37)49-18-11-9-7-5-3-4-6-8-10-12-19-50-39(62)27-67-36-15-13-14-30-40(36)46(65)60(45(30)64)35-16-17-38(61)55-44(35)63/h13-15,24-25,28-29,35,49H,3-12,16-23,26-27H2,1-2H3,(H,50,62)(H,53,54)(H,51,56,57)(H,55,61,63)

Standard InChI Key:  XFQJVHJSHJOCAP-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: 923.06

Molecular Weight (Monoisotopic): 922.4614

AlogP: 5.78

#Rotatable Bonds: 23

Polar Surface Area: 230.69

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.50

CX Basic pKa: 6.20

CX LogP: 4.75

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -1.16

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