ID: ALA4588675

Max Phase: Preclinical

Molecular Formula: C28H37N9O5

Molecular Weight: 579.66

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1

Standard InChI:  InChI=1S/C28H37N9O5/c1-21(38)29-12-8-5-11-25(28(41)32-15-27(40)42-2)33-26(39)20-37-19-24(34-35-37)18-36(16-22-9-3-6-13-30-22)17-23-10-4-7-14-31-23/h3-4,6-7,9-10,13-14,19,25H,5,8,11-12,15-18,20H2,1-2H3,(H,29,38)(H,32,41)(H,33,39)/t25-/m0/s1

Standard InChI Key:  KOYABOOTLSUPMJ-VWLOTQADSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 579.66

Molecular Weight (Monoisotopic): 579.2918

AlogP: 0.35

#Rotatable Bonds: 17

Polar Surface Area: 173.33

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.67

CX Basic pKa: 5.29

CX LogP: -1.11

CX LogD: -1.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.29

References

1. Kildahl-Andersen G, Schnaars C, Prandina A, Radix S, Le Borgne M, Jordheim LP, Gjøen T, Andresen AMS, Lauksund S, Fröhlich C, Samuelsen Ø, Rongved P, Åstrand OAH..  (2019)  Synthesis and biological evaluation of zinc chelating compounds as metallo-β-lactamase inhibitors.,  10  (4): [PMID:31057732] [10.1039/C8MD00578H]

Source

Source(1):

• Scientific Literature