ID: ALA4513259

Max Phase: Preclinical

Molecular Formula: C48H82N2O16

Molecular Weight: 943.18

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=O)OC(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/C48H82N2O16/c1-15-17-36(53)65-35(45(58)49-48(8,9)10)22-30-21-26(4)32(51)19-18-25(3)20-31(24-61-47-44(60-14)43(59-13)40(56)29(7)63-47)34(16-2)64-37(54)23-33(52)27(5)42(30)66-46-41(57)38(50(11)12)39(55)28(6)62-46/h18-20,26-31,33-35,38-44,46-47,52,55-57H,15-17,21-24H2,1-14H3,(H,49,58)/b19-18+,25-20+/t26-,27+,28-,29+,30-,31-,33-,34-,35?,38+,39-,40+,41-,42-,43+,44+,46+,47+/m1/s1

Standard InChI Key:  MYOBYLGSSZDSIZ-OUNVRKHMSA-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: 943.18

Molecular Weight (Monoisotopic): 942.5664

AlogP: 2.99

#Rotatable Bonds: 15

Polar Surface Area: 238.31

Molecular Species: NEUTRAL

HBA: 17

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: 3.65

CX LogD: 3.00

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.15

Np Likeness Score: 1.33

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