ID: ALA5075400

Max Phase: Preclinical

Molecular Formula: C50H62ClN9O7S2

Molecular Weight: 1000.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOCCNC(=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/C50H62ClN9O7S2/c1-29-31(3)69-49-42(29)43(34-15-17-36(51)18-16-34)55-38(46-58-57-32(4)60(46)49)24-40(62)52-19-22-66-20-9-8-10-21-67-27-41(63)56-45(50(5,6)7)48(65)59-26-37(61)23-39(59)47(64)53-25-33-11-13-35(14-12-33)44-30(2)54-28-68-44/h11-18,28,37-39,45,61H,8-10,19-27H2,1-7H3,(H,52,62)(H,53,64)(H,56,63)/t37-,38+,39+,45-/m1/s1

Standard InChI Key:  PWFGHENEZLVBOP-DPSJZEHMSA-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: 1000.69

Molecular Weight (Monoisotopic): 999.3902

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. 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