ID: ALA571851

Max Phase: Preclinical

Molecular Formula: C42H47N7O6

Molecular Weight: 745.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4n3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3n2)[C@@H]1OCc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C42H47N7O6/c43-20-35-40(52-22-28-17-14-25-8-2-5-11-33(25)48-28)41(53-23-29-18-15-26-9-3-6-12-34(26)49-29)36(46)42(54-35)55-39-31(45)19-30(44)38(37(39)50)51-21-27-16-13-24-7-1-4-10-32(24)47-27/h1-18,30-31,35-42,50H,19-23,43-46H2/t30-,31+,35-,36-,37-,38+,39-,40-,41-,42-/m1/s1

Standard InChI Key:  JAZGRUVSWZNZAC-MSJSRACFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 745.88

Molecular Weight (Monoisotopic): 745.3588

AlogP: 3.20

#Rotatable Bonds: 12

Polar Surface Area: 209.13

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.11

CX Basic pKa: 9.67

CX LogP: 2.53

CX LogD: -2.71

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: 0.47

References

1. Baussanne I, Bussière A, Halder S, Ganem-Elbaz C, Ouberai M, Riou M, Paris JM, Ennifar E, Mingeot-Leclercq MP, Décout JL..  (2010)  Synthesis and antimicrobial evaluation of amphiphilic neamine derivatives.,  53  (1): [PMID:20000576] [10.1021/jm900615h]

2. Zimmermann L, Bussière A, Ouberai M, Baussanne I, Jolivalt C, Mingeot-Leclercq MP, Décout JL..  (2013)  Tuning the antibacterial activity of amphiphilic neamine derivatives and comparison to paromamine homologues.,  56  (19): [PMID:24083676] [10.1021/jm401148j]

Source

Source(1):

• Scientific Literature