ID: ALA2431739

Max Phase: Preclinical

Molecular Formula: C45H49N3O7

Molecular Weight: 743.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C45H49N3O7/c46-36-22-37(47)42(40(50)41(36)53-26-34-14-7-13-31-10-5-6-15-35(31)34)55-45-39(48)44(52-25-28-17-19-30-9-2-4-12-33(30)21-28)43(38(23-49)54-45)51-24-27-16-18-29-8-1-3-11-32(29)20-27/h1-21,36-45,49-50H,22-26,46-48H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1

Standard InChI Key:  KEDMEVCUUPCOEN-NGTUMBJYSA-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: 743.90

Molecular Weight (Monoisotopic): 743.3571

AlogP: 5.05

#Rotatable Bonds: 12

Polar Surface Area: 164.67

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.10

CX Basic pKa: 9.34

CX LogP: 4.89

CX LogD: 1.61

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.11

Np Likeness Score: 0.59

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