ID: ALA263250

Max Phase: Preclinical

Molecular Formula: C44H49N3O22S2

Molecular Weight: 1036.01

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)CSC4OC(CO)C(O)C(O)C4O)[C@H]3SC2)C(O)C(C)O1

Standard InChI:  InChI=1S/C44H49N3O22S2/c1-14-31(52)18(45-43(63)66-11-15-12-70-40-29(39(60)47(40)30(15)41(61)62)46-23(51)13-71-42-38(59)37(58)34(55)21(9-48)69-42)6-24(67-14)68-20-8-44(64,22(50)10-49)7-17-26(20)36(57)28-27(33(17)54)32(53)16-4-3-5-19(65-2)25(16)35(28)56/h3-5,14,18,20-21,24,29,31,34,37-38,40,42,48-49,52,54-55,57-59,64H,6-13H2,1-2H3,(H,45,63)(H,46,51)(H,61,62)/t14?,18?,20-,21?,24?,29+,31?,34?,37?,38?,40+,42?,44-/m0/s1

Standard InChI Key:  NWFVSBGBOKPXJL-OOCNKSAFSA-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: 1036.01

Molecular Weight (Monoisotopic): 1035.2249

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. 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