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

ID: ALA4565456

Chembl Id: CHEMBL4565456

PubChem CID: 155544747

Max Phase: Preclinical

Molecular Formula: C39H50N6O11

Molecular Weight: 778.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C39H50N6O11/c40-22-28-31(48)34(51)38(54-28)56-37(35-32(49)33(50)36(55-35)44-20-19-29(46)41-39(44)52)45-23-26(42-43-45)14-10-5-3-1-2-4-6-11-21-53-27-17-15-25(16-18-27)30(47)24-12-8-7-9-13-24/h7-9,12-13,15-20,23,28,31-38,48-51H,1-6,10-11,14,21-22,40H2,(H,41,46,52)/t28-,31-,32+,33-,34-,35+,36-,37-,38+/m1/s1

Standard InChI Key:  QSJFXZSTIROSSO-SGFXMKMNSA-N

Alternative Forms

1. Parent:

   

   ALA4565456

   ---

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: 778.86

Molecular Weight (Monoisotopic): 778.3538

AlogP: 1.34

#Rotatable Bonds: 20

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: 2.97

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 0.31

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