ID: ALA2387202

Max Phase: Preclinical

Molecular Formula: C55H70N8O18

Molecular Weight: 1131.20

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1

Standard InChI:  InChI=1S/C55H70N8O18/c1-5-6-7-20-80-35-18-14-30(15-19-35)40-23-36(61-81-40)29-8-10-32(11-9-29)48(72)56-37-22-39(68)51(75)60-53(77)44-45(69)26(2)24-63(44)55(79)42(28(4)65)58-52(76)43(47(71)46(70)31-12-16-33(66)17-13-31)59-50(74)38-21-34(67)25-62(38)54(78)41(27(3)64)57-49(37)73/h8-19,23,26-28,34,37-39,41-47,51,64-71,75H,5-7,20-22,24-25H2,1-4H3,(H,56,72)(H,57,73)(H,58,76)(H,59,74)(H,60,77)/t26-,27+,28+,34+,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,51+/m0/s1

Standard InChI Key:  XJBZLPUMHKZBLW-WFDZVADRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1131.20

Molecular Weight (Monoisotopic): 1130.4808

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Singh SB, Herath K, Kahn JN, Mann P, Abruzzo G, Motyl M..  (2013)  Synthesis and antifungal evaluation of pentyloxyl-diphenylisoxazoloyl pneumocandins and echinocandins.,  23  (11): [PMID:23623416] [10.1016/j.bmcl.2013.03.115]

Source

Source(1):

• Scientific Literature