ID: ALA4448920

Max Phase: Preclinical

Molecular Formula: C47H57N11O7

Molecular Weight: 888.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C47H57N11O7/c1-29-34-27-51-47(54-42(34)57(31-12-7-8-13-31)45(64)40(29)30(2)59)52-37-18-16-32(26-50-37)56-24-22-55(23-25-56)28-39(61)49-21-10-6-4-3-5-9-20-48-35-15-11-14-33-41(35)46(65)58(44(33)63)36-17-19-38(60)53-43(36)62/h11,14-16,18,26-27,31,36,48H,3-10,12-13,17,19-25,28H2,1-2H3,(H,49,61)(H,53,60,62)(H,50,51,52,54)

Standard InChI Key:  JWWJOXYINXWNGC-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: 888.04

Molecular Weight (Monoisotopic): 887.4442

AlogP: 4.65

#Rotatable Bonds: 18

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: 4.37

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: -1.01

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