((3S,4S,5S)-2-(3-aminopropyl)-4-carbamoyl-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: ALA4514207

PubChem CID: 122227865

Max Phase: Preclinical

Molecular Formula: C32H55N5O9

Molecular Weight: 653.82

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H55N5O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(39)44-21-22-25(30(34)42)28(46-37(22)19-15-18-33)29-26(40)27(41)31(45-29)36-20-17-23(38)35-32(36)43/h17,20,22,25-29,31,40-41H,2-16,18-19,21,33H2,1H3,(H2,34,42)(H,35,38,43)/t22-,25+,26+,27-,28+,29+,31-/m1/s1

Standard InChI Key:  BHEKJLQHOZRPCP-ADSXMZJJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514207

   ---

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: 653.82

Molecular Weight (Monoisotopic): 653.4000

AlogP: 1.62

#Rotatable Bonds: 22

Polar Surface Area: 212.43

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 10.09

CX LogP: 1.51

CX LogD: -0.15

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: 0.65

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