ID: ALA2387201

Max Phase: Preclinical

Molecular Formula: C55H69N9O19

Molecular Weight: 1160.20

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)CCN5C(=O)[C@H]([C@H](O)CC(N)=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/C55H69N9O19/c1-3-4-5-20-82-33-16-12-28(13-17-33)40-23-34(62-83-40)27-6-8-30(9-7-27)48(74)57-35-22-39(70)51(77)61-53(79)45-37(68)18-19-63(45)55(81)43(38(69)24-41(56)71)59-52(78)44(47(73)46(72)29-10-14-31(66)15-11-29)60-50(76)36-21-32(67)25-64(36)54(80)42(26(2)65)58-49(35)75/h6-17,23,26,32,35-39,42-47,51,65-70,72-73,77H,3-5,18-22,24-25H2,1-2H3,(H2,56,71)(H,57,74)(H,58,75)(H,59,78)(H,60,76)(H,61,79)/t26-,32-,35+,36+,37+,38-,39-,42+,43+,44+,45+,46+,47+,51-/m1/s1

Standard InChI Key:  BPZOKZNEIMNZDY-JLLNUNJDSA-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: 1160.20

Molecular Weight (Monoisotopic): 1159.4710

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