ID: ALA5187808

Max Phase: Preclinical

Molecular Formula: C42H36ClN9O6S

Molecular Weight: 830.33

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)C(=O)N(CCNc1cccc4c1C(=O)N(C1CCC(=O)NC1=O)C4=O)C3)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C42H36ClN9O6S/c1-20-21(2)59-42-34(20)36(23-7-10-25(43)11-8-23)46-30(37-49-48-22(3)51(37)42)18-33(54)45-26-12-9-24-19-50(39(56)28(24)17-26)16-15-44-29-6-4-5-27-35(29)41(58)52(40(27)57)31-13-14-32(53)47-38(31)55/h4-12,17,30-31,44H,13-16,18-19H2,1-3H3,(H,45,54)(H,47,53,55)/t30-,31?/m0/s1

Standard InChI Key:  OECWVCYUBANAEX-FSRLHOSWSA-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: 830.33

Molecular Weight (Monoisotopic): 829.2198

AlogP: 5.30

#Rotatable Bonds: 9

Polar Surface Area: 188.06

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.12

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.17

Np Likeness Score: -1.05

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature