NA

ID: ALA4793710

Chembl Id: CHEMBL4793710

PubChem CID: 67735494

Max Phase: Preclinical

Molecular Formula: C40H65N5O5

Molecular Weight: 695.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C40H65N5O5/c1-23(2)24(3)35(7)16-17-37(9)25-12-13-28-36(8)19-49-21-40(28,26(25)14-15-38(37,10)29(35)33(47)48)18-27(45-32(31(41)46)43-22-44-45)30(36)50-20-39(11,42)34(4,5)6/h14,22-25,27-30H,12-13,15-21,42H2,1-11H3,(H2,41,46)(H,47,48)/t24-,25+,27-,28+,29-,30+,35-,36+,37-,38+,39+,40+/m1/s1

Standard InChI Key:  SBOWFTBCBBACFO-MIFJZEKZSA-N

Alternative Forms

1. Parent:

   

   ALA4793710

   (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

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: 695.99

Molecular Weight (Monoisotopic): 695.4986

AlogP: 6.66

#Rotatable Bonds: 8

Polar Surface Area: 155.58

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.55

CX Basic pKa: 9.75

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.26

Np Likeness Score: 1.31

References

1. Apgar JM,Wilkening RR,Parker DL,Meng D,Wildonger KJ,Sperbeck D,Greenlee ML,Balkovec JM,Flattery AM,Abruzzo GK,Galgoci AM,Giacobbe RA,Gill CJ,Hsu MJ,Liberator P,Misura AS,Motyl M,Kahn JN,Powles M,Racine F,Dragovic J,Fan W,Kirwan R,Lee S,Liu H,Mamai A,Nelson K,Peel M.  (2020)  MK-5204: An orally active β-1,3-glucan synthesis inhibitor.,  30  (17): [PMID:32738971] [10.1016/j.bmcl.2020.127357]

Source

Source(1):

• Scientific Literature