ID: ALA5088603

Max Phase: Preclinical

Molecular Formula: C45H55FN12O7

Molecular Weight: 895.01

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C45H55FN12O7/c1-27(2)57-26-50-39-40(54-45(55-41(39)57)56-18-20-64-21-19-56)49-24-35-51-31-22-29(46)30(23-32(31)52-35)47-16-9-7-5-3-4-6-8-10-17-48-37(60)25-65-34-13-11-12-28-38(34)44(63)58(43(28)62)33-14-15-36(59)53-42(33)61/h11-13,22-23,26-27,33,47H,3-10,14-21,24-25H2,1-2H3,(H,48,60)(H,51,52)(H,49,54,55)(H,53,59,61)

Standard InChI Key:  NKPHVUBPIOSUEX-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: 895.01

Molecular Weight (Monoisotopic): 894.4301

AlogP: 5.00

#Rotatable Bonds: 21

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: 3.86

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: -1.19

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