ID: ALA4589728

Max Phase: Preclinical

Molecular Formula: C35H58N6O11

Molecular Weight: 738.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCNC(=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/C35H58N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-17-37-31(47)21-15-18-39(2)24(32(48)40(21)3)29(52-34-28(46)25(43)22(20-36)50-34)30-26(44)27(45)33(51-30)41-19-16-23(42)38-35(41)49/h15-16,19,22,24-30,33-34,43-46H,4-14,17-18,20,36H2,1-3H3,(H,37,47)(H,38,42,49)/t22-,24+,25-,26+,27-,28-,29+,30+,33-,34+/m1/s1

Standard InChI Key:  SIACOEUIZYWWIL-BMBCOVQSSA-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: 738.88

Molecular Weight (Monoisotopic): 738.4164

AlogP: -0.97

#Rotatable Bonds: 19

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: -0.17

CX LogD: -1.35

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 0.73

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