ID: ALA5287518

Max Phase: Preclinical

Molecular Formula: C42H49N3O18

Molecular Weight: 883.86

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)NCCO)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/C42H49N3O18/c1-13-8-20-26(33(53)23(13)40(58)45-14(2)39(57)44-6-7-46)25-18(11-19-27(34(25)54)30(50)17-9-16(59-5)10-21(47)24(17)29(19)49)31(51)37(20)62-42-36(56)38(28(43-4)15(3)61-42)63-41-35(55)32(52)22(48)12-60-41/h8-11,14-15,22,28,31-32,35-38,41-43,46-48,51-56H,6-7,12H2,1-5H3,(H,44,57)(H,45,58)/t14-,15-,22-,28+,31+,32+,35-,36-,37+,38+,41+,42+/m1/s1

Standard InChI Key:  PNPFURXSDWQHEU-HHSVHMRASA-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: 883.86

Molecular Weight (Monoisotopic): 883.3011

AlogP: -1.59

#Rotatable Bonds: 11

Polar Surface Area: 332.59

Molecular Species: BASE

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.00

CX Basic pKa: 8.97

CX LogP: -0.59

CX LogD: -0.50

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 1.37

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