ID: ALA5277823

Max Phase: Preclinical

Molecular Formula: C40H46N4O17

Molecular Weight: 854.82

Representations

Canonical SMILES:  CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)NN)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C

Standard InChI:  InChI=1S/C40H46N4O17/c1-11-6-18-24(31(51)21(11)38(56)43-12(2)37(55)44-41)23-16(9-17-25(32(23)52)28(48)15-7-14(57-5)8-19(45)22(15)27(17)47)29(49)35(18)60-40-34(54)36(26(42-4)13(3)59-40)61-39-33(53)30(50)20(46)10-58-39/h6-9,12-13,20,26,29-30,33-36,39-40,42,45-46,49-54H,10,41H2,1-5H3,(H,43,56)(H,44,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1

Standard InChI Key:  CNWYOTHOPCDORD-NJGWPHBESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 854.82

Molecular Weight (Monoisotopic): 854.2858

AlogP: -1.71

#Rotatable Bonds: 9

Polar Surface Area: 338.38

Molecular Species: BASE

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.00

CX Basic pKa: 8.95

CX LogP: -0.42

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: 1.40

References

1. Miyanishi W, Ojika M, Akase D, Aida M, Igarashi Y, Ito Y, Nakagawa Y..  (2021)  d-Mannose binding, aggregation property, and antifungal activity of amide derivatives of pradimicin A.,  55  [PMID:34973516] [10.1016/j.bmc.2021.116590]

Source

Source(1):

• Scientific Literature