ID: ALA5268518

Max Phase: Preclinical

Molecular Formula: C41H47N3O18

Molecular Weight: 869.83

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)NOC)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/C41H47N3O18/c1-12-7-19-25(32(51)22(12)39(56)43-13(2)38(55)44-58-6)24-17(10-18-26(33(24)52)29(48)16-8-15(57-5)9-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(42-4)14(3)60-41)62-40-34(53)31(50)21(46)11-59-40/h7-10,13-14,21,27,30-31,34-37,40-42,45-46,49-54H,11H2,1-6H3,(H,43,56)(H,44,55)/t13-,14-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1

Standard InChI Key:  GKXSZXKCPWPTOL-CGWZNCMFSA-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: 869.83

Molecular Weight (Monoisotopic): 869.2855

AlogP: -1.02

#Rotatable Bonds: 10

Polar Surface Area: 321.59

Molecular Species: ZWITTERION

HBA: 19

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.73

CX Basic pKa: 8.97

CX LogP: 0.24

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: 1.42

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