ID: ALA4518193

Max Phase: Preclinical

Molecular Formula: C37H62N6O11

Molecular Weight: 766.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([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)C(=O)N1C

Standard InChI:  InChI=1S/C37H62N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-33(49)23-17-20-41(2)26(34(50)42(23)3)31(54-36-30(48)27(45)24(22-38)52-36)32-28(46)29(47)35(53-32)43-21-18-25(44)40-37(43)51/h17-18,21,24,26-32,35-36,45-48H,4-16,19-20,22,38H2,1-3H3,(H,39,49)(H,40,44,51)/t24-,26+,27-,28+,29-,30-,31+,32+,35-,36+/m1/s1

Standard InChI Key:  FWAHERMREHESPN-HCEBDGBFSA-N

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

Properties

Molecular Weight: 766.93

Molecular Weight (Monoisotopic): 766.4477

AlogP: -0.19

#Rotatable Bonds: 21

Polar Surface Area: 242.14

Molecular Species: BASE

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.75

CX LogP: 0.71

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.08

Np Likeness Score: 0.70

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. Arbour CA,Imperiali B.  (2020)  Uridine natural products: Challenging targets and inspiration for novel small molecule inhibitors.,  28  (18): [PMID:32828427] [10.1016/j.bmc.2020.115661]

Source

Source(1):

• Scientific Literature