ID: ALA4547473

Max Phase: Preclinical

Molecular Formula: C49H61N11O10

Molecular Weight: 964.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C49H61N11O10/c1-31-36-29-53-49(56-44(36)59(33-8-3-4-9-33)47(66)42(31)32(2)61)54-39-14-12-34(28-52-39)58-20-18-57(19-21-58)30-41(63)51-17-7-23-69-25-27-70-26-24-68-22-6-16-50-37-11-5-10-35-43(37)48(67)60(46(35)65)38-13-15-40(62)55-45(38)64/h5,10-12,14,28-29,33,38,50H,3-4,6-9,13,15-27,30H2,1-2H3,(H,51,63)(H,55,62,64)(H,52,53,54,56)

Standard InChI Key:  NAENXYHPJLZWFB-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: 964.09

Molecular Weight (Monoisotopic): 963.4603

AlogP: 3.14

#Rotatable Bonds: 23

Polar Surface Area: 248.62

Molecular Species: NEUTRAL

HBA: 18

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 6.22

CX LogP: 1.99

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -1.02

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