Amantamide B

ID: ALA5197304

Chembl Id: CHEMBL5197304

PubChem CID: 168010342

Max Phase: Preclinical

Molecular Formula: C58H95N9O11

Molecular Weight: 1094.45

Names and Identifiers

Canonical SMILES:  CCCC(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C58H95N9O11/c1-17-24-46(68)64(14)50(38(9)10)57(76)63(13)44(32-36(5)6)51(70)60-41(31-35(3)4)54(73)66-29-22-27-42(66)55(74)65(15)49(37(7)8)53(72)61-48(39(11)18-2)52(71)59-34-47(69)62(12)45(33-40-25-20-19-21-26-40)56(75)67-30-23-28-43(67)58(77)78-16/h19-21,25-26,35-39,41-45,48-50H,17-18,22-24,27-34H2,1-16H3,(H,59,71)(H,60,70)(H,61,72)/t39-,41-,42-,43-,44-,45+,48-,49+,50-/m0/s1

Standard InChI Key:  POGQLZLHMNTNMI-QWJXWMLISA-N

Alternative Forms

1. Parent:

   

   ALA5197304

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1094.45

Molecular Weight (Monoisotopic): 1093.7151

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. Li T, Xi C, Yu Y, Wang N, Wang X, Iwasaki A, Fang F, Ding L, Li S, Zhang W, Yuan Y, Wang T, Yan X, He S, Cao Z, Naman CB..  (2022)  Targeted Discovery of Amantamide B, an Ion Channel Modulating Nonapeptide from a South China Sea Oscillatoria Cyanobacterium.,  85  (3.0): [PMID:34986303] [10.1021/acs.jnatprod.1c00983]

Source

Source(1):

• Scientific Literature