ID: ALA5195008

Max Phase: Preclinical

Molecular Formula: C46H61FN8O14S

Molecular Weight: 1001.10

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1

Standard InChI:  InChI=1S/C46H61FN8O14S/c1-22(2)14-33(53-37(56)19-49-43(62)23(3)51-44(63)27-6-10-29(11-7-27)70(67,68)50-18-36-40(59)41(60)38(57)25(5)69-36)45(64)52-24(4)42(61)48-17-26-12-13-54(20-26)35-16-34-30(15-32(35)47)39(58)31(46(65)66)21-55(34)28-8-9-28/h6-7,10-11,15-16,21-26,28,33,36,38,40-41,50,57,59-60H,8-9,12-14,17-20H2,1-5H3,(H,48,61)(H,49,62)(H,51,63)(H,52,64)(H,53,56)(H,65,66)/t23-,24-,25-,26-,33-,36+,38+,40+,41+/m0/s1

Standard InChI Key:  HDEJEHSVGIFBNH-ZRABRCQWSA-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: 1001.10

Molecular Weight (Monoisotopic): 1000.4012

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. Meiers J, Rox K, Titz A..  (2022)  Lectin-Targeted Prodrugs Activated by Pseudomonas aeruginosa for Self-Destructive Antibiotic Release.,  65  (20.0): [PMID:36201248] [10.1021/acs.jmedchem.2c01214]

Source

Source(1):

• Scientific Literature