ID: ALA4562656

Max Phase: Preclinical

Molecular Formula: C32H52N6O11

Molecular Weight: 696.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCNC(=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/C32H52N6O11/c1-4-5-6-7-8-9-10-11-14-34-28(44)18-12-15-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(17-33)47-31)27-23(41)24(42)30(48-27)38-16-13-20(39)35-32(38)46/h12-13,16,19,21-27,30-31,40-43H,4-11,14-15,17,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21+,22-,23+,24-,25-,26+,27+,30-,31+/m1/s1

Standard InChI Key:  MEBXMXYRBXSSLY-KDHSHZOVSA-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: 696.80

Molecular Weight (Monoisotopic): 696.3694

AlogP: -2.14

#Rotatable Bonds: 16

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: -1.51

CX LogD: -2.68

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: 0.77

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