N-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxy-3-oxopropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,12,15-tetrahydroxy-6-((R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzamide

ID: ALA2387205

PubChem CID: 71624838

Max Phase: Preclinical

Molecular Formula: C56H71N9O19

Molecular Weight: 1174.23

Molecule Type: Unknown

Names and Identifiers

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

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2387205

   N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0

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

Calculated 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