ID: ALA5271189

Max Phase: Preclinical

Molecular Formula: C45H53N13O6

Molecular Weight: 872.00

Representations

Canonical SMILES:  CC(=O)C1=C(O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(Cc5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)ncc2C1C

Standard InChI:  InChI=1S/C45H53N13O6/c1-27-33-24-48-45(51-40(33)57(30-9-4-5-10-30)43(63)38(27)28(2)59)49-36-15-13-31(23-47-36)55-21-19-54(20-22-55)25-29-26-56(53-52-29)18-7-3-6-17-46-34-12-8-11-32-39(34)44(64)58(42(32)62)35-14-16-37(60)50-41(35)61/h8,11-13,15,23-24,26-27,30,35,46,63H,3-7,9-10,14,16-22,25H2,1-2H3,(H,50,60,61)(H,47,48,49,51)

Standard InChI Key:  GNEQMDJHTDNIGB-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: 872.00

Molecular Weight (Monoisotopic): 871.4242

AlogP: 4.44

#Rotatable Bonds: 15

Polar Surface Area: 224.01

Molecular Species: NEUTRAL

HBA: 17

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.96

CX Basic pKa: 5.66

CX LogP: 5.23

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.10

Np Likeness Score: -1.14

References

1. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature