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-methylbenzamide

ID: ALA4563366

Chembl Id: CHEMBL4563366

PubChem CID: 155559322

Max Phase: Preclinical

Molecular Formula: C52H83N3O15

Molecular Weight: 990.24

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(C(=O)NC(C)(C)C)N(C)C(=O)c2ccccc2)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/C52H83N3O15/c1-15-39-35(27-66-51-47(65-14)46(64-13)43(60)32(6)68-51)23-28(2)21-22-37(56)29(3)24-34(25-36(48(62)53-52(7,8)9)55(12)49(63)33-19-17-16-18-20-33)45(30(4)38(57)26-40(58)69-39)70-50-44(61)41(54(10)11)42(59)31(5)67-50/h16-23,29-32,34-36,38-39,41-47,50-51,57,59-61H,15,24-27H2,1-14H3,(H,53,62)/b22-21+,28-23+/t29-,30+,31-,32+,34-,35-,36?,38-,39-,41+,42-,43+,44-,45-,46+,47+,50+,51+/m1/s1

Standard InChI Key:  PJKFZJMDGMMOOT-OWRBHILOSA-N

Alternative Forms

1. Parent:

   

   ALA4563366

   ---

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: 990.24

Molecular Weight (Monoisotopic): 989.5824

AlogP: 3.42

#Rotatable Bonds: 14

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: 3.85

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 70

QED Weighted: 0.17

Np Likeness Score: 1.03

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]

2. 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