((3S,4S,5S)-2-(3-aminopropyl)-4-(dimethylcarbamoyl)-5-((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)isoxazolidin-3-yl)methyl palmitate

ID: ALA4449960

Chembl Id: CHEMBL4449960

PubChem CID: 122227864

Max Phase: Preclinical

Molecular Formula: C34H59N5O9

Molecular Weight: 681.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C(=O)N(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN

Standard InChI:  InChI=1S/C34H59N5O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26(41)46-23-24-27(32(44)37(2)3)30(48-39(24)21-17-20-35)31-28(42)29(43)33(47-31)38-22-19-25(40)36-34(38)45/h19,22,24,27-31,33,42-43H,4-18,20-21,23,35H2,1-3H3,(H,36,40,45)/t24-,27+,28+,29-,30+,31+,33-/m1/s1

Standard InChI Key:  SKKXVFSDMHRNAZ-CRRMOEHHSA-N

Alternative Forms

1. Parent:

   

   ALA4449960

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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: 681.87

Molecular Weight (Monoisotopic): 681.4313

AlogP: 2.22

#Rotatable Bonds: 22

Polar Surface Area: 189.65

Molecular Species: BASE

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.70

CX Basic pKa: 10.09

CX LogP: 1.96

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: 0.56

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