N-(1-(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: ALA4547964

Chembl Id: CHEMBL4547964

PubChem CID: 155554164

Max Phase: Preclinical

Molecular Formula: C49H85N3O15

Molecular Weight: 956.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNC(=O)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)N(C)C(=O)CCC

Standard InChI:  InChI=1S/C49H85N3O15/c1-14-17-21-50-47(60)34(52(11)38(55)18-15-2)24-32-23-28(5)35(53)20-19-27(4)22-33(26-63-49-46(62-13)45(61-12)42(58)31(8)65-49)37(16-3)66-39(56)25-36(54)29(6)44(32)67-48-43(59)40(51(9)10)41(57)30(7)64-48/h19-20,22,28-34,36-37,40-46,48-49,54,57-59H,14-18,21,23-26H2,1-13H3,(H,50,60)/b20-19+,27-22+/t28-,29+,30-,31+,32-,33-,34?,36-,37-,40+,41-,42+,43-,44-,45+,46+,48+,49+/m1/s1

Standard InChI Key:  LHGVSDFFVOYJTO-GCVCGNSNSA-N

Alternative Forms

1. Parent:

   

   ALA4547964

   ---

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: 18

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: 3.41

CX LogD: 2.76

Aromatic Rings: ┄

Heavy Atoms: 67

QED Weighted: 0.10

Np Likeness Score: 1.22

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