ID: ALA4444379

Max Phase: Preclinical

Molecular Formula: C54H87N3O15

Molecular Weight: 1018.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(C(=O)NC(C)(C)C)N(C(=O)c2ccccc2)C(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC

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

Standard InChI Key:  ROZSTEFVCGZWOV-LPAVKCALSA-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