ID: ALA283005

Max Phase: Preclinical

Molecular Formula: C42H41N3O17S2

Molecular Weight: 923.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)C(O)C(C)O1

Standard InChI:  InChI=1S/C42H41N3O17S2/c1-16-33(49)21(43-41(57)60-14-17-15-64-39-31(38(54)45(39)32(17)40(55)56)44-25(48)9-18-5-4-8-63-18)10-26(61-16)62-23-12-42(58,24(47)13-46)11-20-28(23)37(53)30-29(35(20)51)34(50)19-6-3-7-22(59-2)27(19)36(30)52/h3-8,16,21,23,26,31,33,39,46,49,51,53,58H,9-15H2,1-2H3,(H,43,57)(H,44,48)(H,55,56)/t16?,21?,23-,26?,31+,33?,39+,42-/m0/s1

Standard InChI Key:  SCTKDLPCGYQKQB-VXPSJVQNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 923.93

Molecular Weight (Monoisotopic): 923.1877

AlogP: 0.81

#Rotatable Bonds: 12

Polar Surface Area: 305.09

Molecular Species: ACID

HBA: 18

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 2.04

CX LogD: -1.47

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.07

Np Likeness Score: 0.78

References

1. Vrudhula VM, Svensson HP, Senter PD..  (1995)  Cephalosporin derivatives of doxorubicin as prodrugs for activation by monoclonal antibody-beta-lactamase conjugates.,  38  (8): [PMID:7731023] [10.1021/jm00008a016]

Source

Source(1):

• Scientific Literature