ID: ALA4439546

Max Phase: Preclinical

Molecular Formula: C47H81N3O15

Molecular Weight: 928.17

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](C[C@@H](C(=O)NC(C)(C)C)N(C)C(C)=O)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/C47H81N3O15/c1-16-35-31(23-61-46-43(60-15)42(59-14)39(56)28(6)63-46)19-24(2)17-18-33(52)25(3)20-30(21-32(50(13)29(7)51)44(58)48-47(8,9)10)41(26(4)34(53)22-36(54)64-35)65-45-40(57)37(49(11)12)38(55)27(5)62-45/h17-19,25-28,30-32,34-35,37-43,45-46,53,55-57H,16,20-23H2,1-15H3,(H,48,58)/b18-17+,24-19+/t25-,26+,27-,28+,30-,31-,32+,34-,35-,37+,38-,39+,40-,41-,42+,43+,45+,46+/m1/s1

Standard InChI Key:  VFBTWLMMHOSSBV-UGDGIHCISA-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: 928.17

Molecular Weight (Monoisotopic): 927.5668

AlogP: 2.13

#Rotatable Bonds: 13

Polar Surface Area: 232.32

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 7.94

CX LogP: 2.00

CX LogD: 1.35

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.17

Np Likeness Score: 1.27

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