ID: ALA4464889

Max Phase: Preclinical

Molecular Formula: C43H49N11O7

Molecular Weight: 831.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C43H49N11O7/c1-25-30-23-47-43(50-38(30)53(27-8-3-4-9-27)41(60)36(25)26(2)55)48-33-14-12-28(22-46-33)52-20-18-51(19-21-52)24-35(57)45-17-6-5-16-44-31-11-7-10-29-37(31)42(61)54(40(29)59)32-13-15-34(56)49-39(32)58/h7,10-12,14,22-23,27,32,44H,3-6,8-9,13,15-21,24H2,1-2H3,(H,45,57)(H,49,56,58)(H,46,47,48,50)

Standard InChI Key:  ZDYIWDFMTLECCN-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: 831.93

Molecular Weight (Monoisotopic): 831.3816

AlogP: 3.09

#Rotatable Bonds: 14

Polar Surface Area: 220.93

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 6.22

CX LogP: 2.59

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -1.10

References

1. Rana S, Bendjennat M, Kour S, King HM, Kizhake S, Zahid M, Natarajan A..  (2019)  Selective degradation of CDK6 by a palbociclib based PROTAC.,  29  (11): [PMID:30935795] [10.1016/j.bmcl.2019.03.035]

Source

Source(1):

• Scientific Literature