1-((2R,3R,4S,5S)-5-((S)-1-((2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-2-(1-(10-(4-benzoylphenoxy)decyl)-1H-1,2,3-triazol-4-yl)ethyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4452848

Chembl Id: CHEMBL4452848

PubChem CID: 155523457

Max Phase: Preclinical

Molecular Formula: C40H52N6O11

Molecular Weight: 792.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C40H52N6O11/c41-23-30-33(49)36(52)39(56-30)55-29(37-34(50)35(51)38(57-37)46-20-18-31(47)42-40(46)53)22-27-24-45(44-43-27)19-10-5-3-1-2-4-6-11-21-54-28-16-14-26(15-17-28)32(48)25-12-8-7-9-13-25/h7-9,12-18,20,24,29-30,33-39,49-52H,1-6,10-11,19,21-23,41H2,(H,42,47,53)/t29-,30+,33+,34-,35+,36+,37+,38+,39+/m0/s1

Standard InChI Key:  MPOZBPIXNVBSFL-LDRFSWIBSA-N

Alternative Forms

1. Parent:

   

   ALA4452848

   ---

2. Alternative Forms:

   

   ALA4452848

   ---

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: 792.89

Molecular Weight (Monoisotopic): 792.3694

AlogP: 1.21

#Rotatable Bonds: 21

Polar Surface Area: 246.50

Molecular Species: BASE

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.75

CX LogP: 2.55

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: 0.17

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]

2. Serpi M, Ferrari V, Pertusati F..  (2016)  Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?,  59  (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325]

Source

Source(1):

• Scientific Literature