ID: ALA5270016

Max Phase: Preclinical

Molecular Formula: C41H47N3O17

Molecular Weight: 853.83

Representations

Canonical SMILES:  CNC(=O)[C@@H](C)NC(=O)c1c(C)cc2c(c1O)-c1c(cc3c(c1O)C(=O)c1cc(OC)cc(O)c1C3=O)[C@H](O)[C@H]2O[C@@H]1O[C@H](C)[C@H](NC)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C41H47N3O17/c1-12-7-19-25(32(51)22(12)39(56)44-13(2)38(55)43-5)24-17(10-18-26(33(24)52)29(48)16-8-15(57-6)9-20(45)23(16)28(18)47)30(49)36(19)60-41-35(54)37(27(42-4)14(3)59-41)61-40-34(53)31(50)21(46)11-58-40/h7-10,13-14,21,27,30-31,34-37,40-42,45-46,49-54H,11H2,1-6H3,(H,43,55)(H,44,56)/t13-,14-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1

Standard InChI Key:  VANOHTYKXIEDHU-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: 853.83

Molecular Weight (Monoisotopic): 853.2905

AlogP: -0.95

#Rotatable Bonds: 9

Polar Surface Area: 312.36

Molecular Species: BASE

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.00

CX Basic pKa: 8.97

CX LogP: 0.10

CX LogD: 0.19

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: 1.45

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