ID: ALA5079045

Max Phase: Preclinical

Molecular Formula: C48H57ClN8O8S2

Molecular Weight: 973.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOC(=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/C48H57ClN8O8S2/c1-27-29(3)67-47-40(27)41(32-13-15-34(49)16-14-32)52-36(44-55-54-30(4)57(44)47)22-39(60)65-20-19-63-17-8-18-64-25-38(59)53-43(48(5,6)7)46(62)56-24-35(58)21-37(56)45(61)50-23-31-9-11-33(12-10-31)42-28(2)51-26-66-42/h9-16,26,35-37,43,58H,8,17-25H2,1-7H3,(H,50,61)(H,53,59)/t35-,36+,37+,43-/m1/s1

Standard InChI Key:  SZLZPTHXIDWXLS-AYWQWSHZSA-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: 973.62

Molecular Weight (Monoisotopic): 972.3429

AlogP: 6.40

#Rotatable Bonds: 18

Polar Surface Area: 199.46

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa: 4.24

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: -0.81

References

1. Klein VG, Bond AG, Craigon C, Lokey RS, Ciulli A..  (2021)  Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity.,  64  (24.0): [PMID:34881891] [10.1021/acs.jmedchem.1c01496]

Source

Source(1):

• Scientific Literature