ID: ALA5275753

Max Phase: Preclinical

Molecular Formula: C40H45N3O17

Molecular Weight: 839.80

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(N)=O)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/C40H45N3O17/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)37(41)54)23-16(9-17-25(32(23)51)28(47)15-7-14(56-5)8-19(44)22(15)27(17)46)29(48)35(18)59-40-34(53)36(26(42-4)13(3)58-40)60-39-33(52)30(49)20(45)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-40,42,44-45,48-53H,10H2,1-5H3,(H2,41,54)(H,43,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1

Standard InChI Key:  HFZYHAGDSBUGMD-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: 839.80

Molecular Weight (Monoisotopic): 839.2749

AlogP: -1.21

#Rotatable Bonds: 9

Polar Surface Area: 326.35

Molecular Species: BASE

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.00

CX Basic pKa: 8.97

CX LogP: -0.12

CX LogD: -0.03

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: 1.48

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