1-(tert-butylamino)-3-((4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-((2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-16-ethyl-4-hydroxy-15-(((2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-dien-7-yl)-1-oxopropan-2-yl benzoate

ID: ALA4464429

Chembl Id: CHEMBL4464429

PubChem CID: 155530689

Max Phase: Preclinical

Molecular Formula: C51H80N2O16

Molecular Weight: 977.20

Molecule Type: Unknown

Names and Identifiers

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(OC(=O)c2ccccc2)C(=O)NC(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/C51H80N2O16/c1-14-37-34(26-64-50-46(63-13)45(62-12)42(58)31(6)66-50)22-27(2)20-21-35(54)28(3)23-33(24-38(47(60)52-51(7,8)9)68-48(61)32-18-16-15-17-19-32)44(29(4)36(55)25-39(56)67-37)69-49-43(59)40(53(10)11)41(57)30(5)65-49/h15-22,28-31,33-34,36-38,40-46,49-50,55,57-59H,14,23-26H2,1-13H3,(H,52,60)/b21-20+,27-22+/t28-,29+,30-,31+,33-,34-,36-,37-,38?,40+,41-,42+,43-,44-,45+,46+,49+,50+/m1/s1

Standard InChI Key:  OJDMBUZIZPESJX-PROCVPGJSA-N

Alternative Forms

1. Parent:

   

   ALA4464429

   ---

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

Calculated Properties

Molecular Weight: 977.20

Molecular Weight (Monoisotopic): 976.5508

AlogP: 3.50

#Rotatable Bonds: 14

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: 4.56

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 69

QED Weighted: 0.17

Np Likeness Score: 1.18

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