N-((2R,4R)-2-((S)-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)piperidin-4-yl)-2-octyldecanamide

ID: ALA4579984

PubChem CID: 132917744

Max Phase: Preclinical

Molecular Formula: C37H65N5O10

Molecular Weight: 739.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(CCCCCCCC)C(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1

Standard InChI:  InChI=1S/C37H65N5O10/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)34(48)40-24-17-19-39-25(21-24)32(52-36-31(47)28(44)26(22-38)50-36)33-29(45)30(46)35(51-33)42-20-18-27(43)41-37(42)49/h18,20,23-26,28-33,35-36,39,44-47H,3-17,19,21-22,38H2,1-2H3,(H,40,48)(H,41,43,49)/t24-,25-,26-,28-,29+,30-,31-,32+,33+,35-,36+/m1/s1

Standard InChI Key:  WTYABPDNVMPMED-DWRULWLVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4579984

   ---

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

Calculated Properties

Molecular Weight: 739.95

Molecular Weight (Monoisotopic): 739.4731

AlogP: 1.30

#Rotatable Bonds: 22

Polar Surface Area: 230.62

Molecular Species: BASE

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 9.02

CX LogP: 2.04

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 0.87

References

1. Patel B, Ryan P, Makwana V, Zunk M, Rudrawar S, Grant G..  (2019)  Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY.,  171  [PMID:30933853] [10.1016/j.ejmech.2019.01.071]

Source

Source(1):

• Scientific Literature