ID: ALA4549457

Max Phase: Preclinical

Molecular Formula: C54H87N3O15

Molecular Weight: 1018.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNC(=O)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)N(C(=O)c1ccccc1)C(C)C

Standard InChI:  InChI=1S/C54H87N3O15/c1-14-16-24-55-51(64)39(57(30(3)4)52(65)36-20-18-17-19-21-36)27-37-26-32(6)40(58)23-22-31(5)25-38(29-68-54-50(67-13)49(66-12)46(62)35(9)70-54)42(15-2)71-43(60)28-41(59)33(7)48(37)72-53-47(63)44(56(10)11)45(61)34(8)69-53/h17-23,25,30,32-35,37-39,41-42,44-50,53-54,59,61-63H,14-16,24,26-29H2,1-13H3,(H,55,64)/b23-22+,31-25+/t32-,33+,34-,35+,37-,38-,39?,41-,42-,44+,45-,46+,47-,48-,49+,50+,53+,54+/m1/s1

Standard InChI Key:  GYTUURXBWRVTIX-WQJIWLIASA-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