ID: ALA3589889

Max Phase: Preclinical

Molecular Formula: C65H95N9O11

Molecular Weight: 1178.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccnc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O

Standard InChI:  InChI=1S/C65H95N9O11/c1-17-41(9)51-62(81)71(14)52(39(5)6)57(76)67-47(33-38(3)4)60(79)73(16)55(65(11,12)84)64(83)85-54(42(10)18-2)63(82)72(15)53(40(7)8)58(77)68-48(35-43-25-20-19-21-26-43)59(78)70(13)50(61(80)74-32-24-30-49(74)56(75)69-51)36-44-27-22-28-45(34-44)46-29-23-31-66-37-46/h19-23,25-29,31,34,37-42,47-55,84H,17-18,24,30,32-33,35-36H2,1-16H3,(H,67,76)(H,68,77)(H,69,75)/t41-,42-,47-,48-,49-,50-,51-,52-,53-,54+,55+/m0/s1

Standard InChI Key:  HYXQWNZOJMGKQD-VSRHIYDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1178.53

Molecular Weight (Monoisotopic): 1177.7151

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. Wuts PG, Simons LJ, Metzger BP, Sterling RC, Slightom JL, Elhammer AP..  (2015)  Generation of Broad-Spectrum Antifungal Drug Candidates from the Natural Product Compound Aureobasidin A.,  6  (6): [PMID:26101567] [10.1021/acsmedchemlett.5b00029]

Source

Source(1):

• Scientific Literature