ID: ALA5272828

Max Phase: Preclinical

Molecular Formula: C32H36ClN7O10S2

Molecular Weight: 778.27

Representations

Canonical SMILES:  C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]12CCC(CNC(=O)c3ccc(O)c(O)c3Cl)(CC1)C2

Standard InChI:  InChI=1S/C32H36ClN7O10S2/c1-14-16(10-40-8-6-32(13-40,7-9-40)12-35-24(43)15-4-5-18(41)23(42)19(15)33)22(28(46)47)39-26(45)21(27(39)52-14)37-25(44)20(17-11-51-30(34)36-17)38-50-31(2,3)29(48)49/h4-5,11,14,21,27H,6-10,12-13H2,1-3H3,(H7-,34,35,36,37,38,41,42,43,44,46,47,48,49)/t14-,21+,27+,32?,40?/m0/s1

Standard InChI Key:  VCTJOHQBGJCFCF-DNIWGAHESA-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: 778.27

Molecular Weight (Monoisotopic): 777.1654

AlogP: 0.21

#Rotatable Bonds: 12

Polar Surface Area: 256.90

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.73

CX Basic pKa: 4.00

CX LogP: -2.96

CX LogD: -5.65

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.01

References

1. Rayner B, Verderosa AD, Ferro V, Blaskovich MAT..  (2023)  Siderophore conjugates to combat antibiotic-resistant bacteria.,  14  (5): [PMID:37252105] [10.1039/d2md00465h]

Source

Source(1):

• Scientific Literature