N-tert-butyl-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)-2-(N-isopropylpropionamido)propanamide

ID: ALA4456382

Chembl Id: CHEMBL4456382

PubChem CID: 155524904

Max Phase: Preclinical

Molecular Formula: C50H87N3O15

Molecular Weight: 970.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(C(C)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/C50H87N3O15/c1-17-37-33(25-64-49-46(63-16)45(62-15)42(59)31(9)66-49)21-27(5)19-20-35(54)28(6)22-32(23-34(47(61)51-50(10,11)12)53(26(3)4)38(56)18-2)44(29(7)36(55)24-39(57)67-37)68-48-43(60)40(52(13)14)41(58)30(8)65-48/h19-21,26,28-34,36-37,40-46,48-49,55,58-60H,17-18,22-25H2,1-16H3,(H,51,61)/b20-19+,27-21+/t28-,29+,30-,31+,32-,33-,34?,36-,37-,40+,41-,42+,43-,44-,45+,46+,48+,49+/m1/s1

Standard InChI Key:  IYVGRQIWFKWNNG-HKFGJMOTSA-N

Alternative Forms

1. Parent:

   

   ALA4456382

   ---

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: 970.25

Molecular Weight (Monoisotopic): 969.6137

AlogP: 3.29

#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: 3.47

CX LogD: 2.82

Aromatic Rings: ┄

Heavy Atoms: 68

QED Weighted: 0.15

Np Likeness Score: 1.07

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