ID: ALA5176709

Max Phase: Preclinical

Molecular Formula: C44H56FN7O13S

Molecular Weight: 942.03

Representations

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

Standard InChI:  InChI=1S/C44H56FN7O13S/c1-20(2)13-30(50-34(54)16-46-39(59)21(3)47-41(61)23-5-9-26(10-6-23)66-44-38(58)37(57)36(56)33(19-53)65-44)42(62)48-22(4)40(60)49-24-11-12-51(17-24)32-15-31-27(14-29(32)45)35(55)28(43(63)64)18-52(31)25-7-8-25/h5-6,9-10,14-15,18,20-22,24-25,30,33,36-38,44,53,56-58H,7-8,11-13,16-17,19H2,1-4H3,(H,46,59)(H,47,61)(H,48,62)(H,49,60)(H,50,54)(H,63,64)/t21-,22-,24-,30-,33+,36-,37-,38+,44-/m0/s1

Standard InChI Key:  GTJRJBNDSPWJJC-FJCGINHCSA-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: 942.03

Molecular Weight (Monoisotopic): 941.3641

AlogP: -0.27

#Rotatable Bonds: 18

Polar Surface Area: 298.19

Molecular Species: ACID

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.87

CX Basic pKa:

CX LogP: -0.72

CX LogD: -2.26

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -0.49

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