ID: ALA5281482

Max Phase: Preclinical

Molecular Formula: C43H48N10O7

Molecular Weight: 816.92

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

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

Standard InChI Key:  SBQOAVDBMVISJT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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: 11.15

CX Basic pKa: 3.53

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.91

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature