1-((2R,3R,4S,5S)-5-((S)-1-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-2-(4-(9-aminononyl)-1H-1,2,3-triazol-1-yl)ethyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4451116

Chembl Id: CHEMBL4451116

PubChem CID: 155521890

Max Phase: Preclinical

Molecular Formula: C26H43N7O9

Molecular Weight: 597.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCCCCCCc1cn(C[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)nn1

Standard InChI:  InChI=1S/C26H43N7O9/c27-10-7-5-3-1-2-4-6-8-15-13-32(31-30-15)14-17(41-25-22(38)19(35)16(12-28)40-25)23-20(36)21(37)24(42-23)33-11-9-18(34)29-26(33)39/h9,11,13,16-17,19-25,35-38H,1-8,10,12,14,27-28H2,(H,29,34,39)/t16-,17+,19-,20+,21-,22-,23-,24-,25+/m1/s1

Standard InChI Key:  NMWAVXDZIOZWDJ-IGQJUHTFSA-N

Alternative Forms

1. Parent:

   

   ALA4451116

   ---

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: 597.67

Molecular Weight (Monoisotopic): 597.3122

AlogP: -2.53

#Rotatable Bonds: 16

Polar Surface Area: 246.22

Molecular Species: BASE

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.58

CX Basic pKa: 10.33

CX LogP: -2.25

CX LogD: -5.35

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 0.64

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