ID: ALA4454720

Max Phase: Preclinical

Molecular Formula: C55H88N6O15

Molecular Weight: 1073.34

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(CCCCN=[N+]=[N-])C(=O)c2ccccc2)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/C55H88N6O15/c1-14-42-38(30-72-54-50(71-13)49(70-12)46(66)35(6)74-54)26-31(2)22-23-40(62)32(3)27-37(48(33(4)41(63)29-43(64)75-42)76-53-47(67)44(60(10)11)45(65)34(5)73-53)28-39(51(68)58-55(7,8)9)61(25-19-18-24-57-59-56)52(69)36-20-16-15-17-21-36/h15-17,20-23,26,32-35,37-39,41-42,44-50,53-54,63,65-67H,14,18-19,24-25,27-30H2,1-13H3,(H,58,68)/b23-22+,31-26+/t32-,33+,34-,35+,37-,38-,39?,41-,42-,44+,45-,46+,47-,48-,49+,50+,53+,54+/m1/s1

Standard InChI Key:  QAPXCYPNDZNGTO-LFETVAERSA-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: 1073.34

Molecular Weight (Monoisotopic): 1072.6308

AlogP:

#Rotatable Bonds:

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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