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-isopropylbutyramide

ID: ALA4554128

Chembl Id: CHEMBL4554128

PubChem CID: 155556495

Max Phase: Preclinical

Molecular Formula: C51H89N3O15

Molecular Weight: 984.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=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/C51H89N3O15/c1-17-19-39(57)54(27(3)4)35(48(62)52-51(10,11)12)24-33-23-29(6)36(55)21-20-28(5)22-34(26-65-50-47(64-16)46(63-15)43(60)32(9)67-50)38(18-2)68-40(58)25-37(56)30(7)45(33)69-49-44(61)41(53(13)14)42(59)31(8)66-49/h20-22,27,29-35,37-38,41-47,49-50,56,59-61H,17-19,23-26H2,1-16H3,(H,52,62)/b21-20+,28-22+/t29-,30+,31-,32+,33-,34-,35?,37-,38-,41+,42-,43+,44-,45-,46+,47+,49+,50+/m1/s1

Standard InChI Key:  HFHUHTOLUDTVTA-OVCFEIRGSA-N

Alternative Forms

1. Parent:

   

   ALA4554128

   ---

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: 984.28

Molecular Weight (Monoisotopic): 983.6294

AlogP: 3.68

#Rotatable Bonds: 16

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: 3.92

CX LogD: 3.27

Aromatic Rings: ┄

Heavy Atoms: 69

QED Weighted: 0.14

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