Ibrexafungerp

ID: ALA4764856

PubChem CID: 162661049

Max Phase: Preclinical

Molecular Formula: C43H65N5O4

Molecular Weight: 716.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@H]5COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C43H65N5O4/c1-26(2)27(3)39(7)17-18-40(8)31-12-11-30-29-22-51-24-43(30,32(31)13-16-41(40,9)35(39)37(49)50)21-33(34(29)52-23-42(10,44)38(4,5)6)48-36(46-25-47-48)28-14-19-45-20-15-28/h13-15,19-20,25-27,29-31,33-35H,11-12,16-18,21-24,44H2,1-10H3,(H,49,50)/t27-,29-,30+,31+,33-,34-,35-,39-,40-,41+,42+,43-/m1/s1

Standard InChI Key:  RQNYUCOQFZEKBG-AMAXVAHISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764856

   ---

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: 716.02

Molecular Weight (Monoisotopic): 715.5037

AlogP: 8.23

#Rotatable Bonds: 8

Polar Surface Area: 125.38

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.45

CX Basic pKa: 9.75

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.26

Np Likeness Score: 1.15

References

1. Liu W,Yuan L,Wang S.  (2020)  Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall.,  63  (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748]

Source

Source(1):

• Scientific Literature