ID: ALA2387205

Max Phase: Preclinical

Molecular Formula: C56H71N9O19

Molecular Weight: 1174.23

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](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/C56H71N9O19/c1-4-5-6-19-83-34-17-13-29(14-18-34)40-22-35(63-84-40)28-7-9-31(10-8-28)49(75)58-36-21-39(70)52(78)62-54(80)45-46(72)26(2)24-65(45)56(82)43(38(69)23-41(57)71)60-53(79)44(48(74)47(73)30-11-15-32(67)16-12-30)61-51(77)37-20-33(68)25-64(37)55(81)42(27(3)66)59-50(36)76/h7-18,22,26-27,33,36-39,42-48,52,66-70,72-74,78H,4-6,19-21,23-25H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)/t26-,27+,33+,36-,37-,38+,39+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

Standard InChI Key:  KQXCDPHUUZMFML-FLSQILTGSA-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: 1174.23

Molecular Weight (Monoisotopic): 1173.4866

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