ID: ALA4455429

Max Phase: Preclinical

Molecular Formula: C43H48N10O7

Molecular Weight: 816.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C43H48N10O7/c1-25-30-24-45-43(49-38(30)52(27-9-5-6-10-27)41(59)36(25)26(2)54)47-33-16-14-28(23-44-33)51-21-19-50(20-22-51)18-7-3-4-13-34(55)46-31-12-8-11-29-37(31)42(60)53(40(29)58)32-15-17-35(56)48-39(32)57/h8,11-12,14,16,23-24,27,32H,3-7,9-10,13,15,17-22H2,1-2H3,(H,46,55)(H,48,56,57)(H,44,45,47,49)

Standard InChI Key:  HJEZCPKGRBNZSZ-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: 816.92

Molecular Weight (Monoisotopic): 816.3707

AlogP: 4.28

#Rotatable Bonds: 13

Polar Surface Area: 208.90

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 8.34

CX LogP: 4.17

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -1.00

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