ID: ALA5085885

Max Phase: Preclinical

Molecular Formula: C58H72ClFN12O8S

Molecular Weight: 1151.81

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C58H72ClFN12O8S/c1-38-53(81-37-64-38)40-16-14-39(15-17-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-52(75)35-79-27-26-78-25-23-71-33-42(68-69-71)12-7-5-10-24-80-50-31-47-44(55(63-36-62-47)65-41-18-19-46(60)45(59)28-41)30-48(50)66-51(74)13-11-22-70-20-8-6-9-21-70/h11,13-19,28,30-31,33,36-37,43,49,54,73H,5-10,12,20-27,29,32,34-35H2,1-4H3,(H,61,76)(H,66,74)(H,67,75)(H,62,63,65)/b13-11+/t43-,49+,54-/m1/s1

Standard InChI Key:  PXQHEFZTJMGFAP-QLJGRUAOSA-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: 1151.81

Molecular Weight (Monoisotopic): 1150.4989

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. Shi S, Du Y, Zou Y, Niu J, Cai Z, Wang X, Qiu F, Ding Y, Yang G, Wu Y, Xu Y, Zhu Q..  (2022)  Rational Design for Nitroreductase (NTR)-Responsive Proteolysis Targeting Chimeras (PROTACs) Selectively Targeting Tumor Tissues.,  65  (6.0): [PMID:35175763] [10.1021/acs.jmedchem.1c02221]

Source

Source(1):

• Scientific Literature