ID: ALA5186734

Max Phase: Preclinical

Molecular Formula: C45H59FN8O14S

Molecular Weight: 987.07

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)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1

Standard InChI:  InChI=1S/C45H59FN8O14S/c1-21(2)14-32(44(63)50-23(4)42(61)51-26-12-13-53(19-26)34-16-33-29(15-31(34)46)38(57)30(45(64)65)20-54(33)27-8-9-27)52-36(55)18-47-41(60)22(3)49-43(62)25-6-10-28(11-7-25)69(66,67)48-17-35-39(58)40(59)37(56)24(5)68-35/h6-7,10-11,15-16,20-24,26-27,32,35,37,39-40,48,56,58-59H,8-9,12-14,17-19H2,1-5H3,(H,47,60)(H,49,62)(H,50,63)(H,51,61)(H,52,55)(H,64,65)/t22-,23-,24-,26-,32-,35+,37+,39+,40+/m0/s1

Standard InChI Key:  MIUORFDZHLBJEF-DHNUKCHLSA-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: 987.07

Molecular Weight (Monoisotopic): 986.3855

AlogP: -1.01

#Rotatable Bonds: 19

Polar Surface Area: 324.13

Molecular Species: ACID

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.87

CX Basic pKa:

CX LogP: -1.35

CX LogD: -2.89

Aromatic Rings: 3

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: -0.57

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