ID: ALA2431744

Max Phase: Preclinical

Molecular Formula: C44H62N4O6

Molecular Weight: 743.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCCCCc2ccc3ccccc3c2)[C@@H]1O

Standard InChI:  InChI=1S/C44H62N4O6/c45-28-37-39(49)43(52-24-12-4-2-6-14-30-20-22-32-16-8-10-18-34(32)26-30)38(48)44(53-37)54-42-36(47)27-35(46)41(40(42)50)51-23-11-3-1-5-13-29-19-21-31-15-7-9-17-33(31)25-29/h7-10,15-22,25-26,35-44,49-50H,1-6,11-14,23-24,27-28,45-48H2/t35-,36+,37-,38-,39-,40-,41+,42-,43-,44-/m1/s1

Standard InChI Key:  HKSDVMLUQAHDMC-HSCWEKSHSA-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: 743.00

Molecular Weight (Monoisotopic): 742.4669

AlogP: 4.85

#Rotatable Bonds: 19

Polar Surface Area: 181.46

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa: 9.54

CX LogP: 5.56

CX LogD: 0.84

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.73

References

1. 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