N-(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)-N-methylbutyramide

ID: ALA4445897

Chembl Id: CHEMBL4445897

PubChem CID: 155518197

Max Phase: Preclinical

Molecular Formula: C49H85N3O15

Molecular Weight: 956.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)N(C)C(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/C49H85N3O15/c1-16-18-37(55)52(13)33(46(60)50-49(8,9)10)23-31-22-27(4)34(53)20-19-26(3)21-32(25-63-48-45(62-15)44(61-14)41(58)30(7)65-48)36(17-2)66-38(56)24-35(54)28(5)43(31)67-47-42(59)39(51(11)12)40(57)29(6)64-47/h19-21,27-33,35-36,39-45,47-48,54,57-59H,16-18,22-25H2,1-15H3,(H,50,60)/b20-19+,26-21+/t27-,28+,29-,30+,31-,32-,33?,35-,36-,39+,40-,41+,42-,43-,44+,45+,47+,48+/m1/s1

Standard InChI Key:  IHKALYHSFAZMRF-PLHNQZTASA-N

Alternative Forms

1. Parent:

   

   ALA4445897

   ---

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: 956.22

Molecular Weight (Monoisotopic): 955.5981

AlogP: 2.91

#Rotatable Bonds: 15

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: 3.14

CX LogD: 2.49

Aromatic Rings: ┄

Heavy Atoms: 67

QED Weighted: 0.15

Np Likeness Score: 1.17

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