ID: ALA5266499

Max Phase: Preclinical

Molecular Formula: C74H85ClN20O13S2

Molecular Weight: 1562.21

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)CCCCn3cc(NC(=O)CC[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C74H85ClN20O13S2/c1-40-42(3)110-71-60(40)61(45-16-20-48(75)21-17-45)83-53(66-91-89-43(4)95(66)71)32-57(97)77-26-30-106-28-10-29-107-38-58(98)86-64(74(5,6)7)70(103)94-36-51(31-54(94)68(101)80-33-44-12-14-46(15-13-44)63-41(2)81-39-109-63)108-59(99)11-8-9-27-93-37-55(90-92-93)85-56(96)25-24-52(72(104)105)84-67(100)47-18-22-49(23-19-47)78-34-50-35-79-65-62(82-50)69(102)88-73(76)87-65/h12-23,35,37,39,51-54,64,78H,8-11,24-34,36,38H2,1-7H3,(H,77,97)(H,80,101)(H,84,100)(H,85,96)(H,86,98)(H,104,105)(H3,76,79,87,88,102)/t51-,52-,53+,54+,64-/m1/s1

Standard InChI Key:  IFSGHNLRXYOFDI-JMTGCAAWSA-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: 1562.21

Molecular Weight (Monoisotopic): 1560.5735

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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