ID: ALA4440196

Max Phase: Preclinical

Molecular Formula: C54H87N3O15

Molecular Weight: 1018.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCN(C(=O)c1ccccc1)C(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@H]2O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)C(=O)NC(C)(C)C

Standard InChI:  InChI=1S/C54H87N3O15/c1-15-24-57(51(65)35-20-18-17-19-21-35)38(50(64)55-54(8,9)10)27-36-26-31(4)39(58)23-22-30(3)25-37(29-68-53-49(67-14)48(66-13)45(62)34(7)70-53)41(16-2)71-42(60)28-40(59)32(5)47(36)72-52-46(63)43(56(11)12)44(61)33(6)69-52/h17-23,25,31-34,36-38,40-41,43-49,52-53,59,61-63H,15-16,24,26-29H2,1-14H3,(H,55,64)/b23-22+,30-25+/t31-,32+,33-,34+,36-,37-,38?,40-,41-,43+,44-,45+,46-,47-,48+,49+,52+,53+/m1/s1

Standard InChI Key:  WGSHIQSHPYHLTM-MAFUACHCSA-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: 1018.30

Molecular Weight (Monoisotopic): 1017.6137

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. Budragchaa T, Westermann B, Wessjohann LA..  (2019)  Multicomponent synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and their activity against gram-negative bacteria.,  27  (15): [PMID:31229422] [10.1016/j.bmc.2019.05.046]

Source

Source(1):

• Scientific Literature