N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-4-(3-((R)-1-cyclohexylethyl)-2-(4-methoxyphenylamino)-8-oxo-3,8-dihydrochromeno[6,7-d]imidazol-6-yl)benzamide

ID: ALA1802814

Chembl Id: CHEMBL1802814

PubChem CID: 53362901

Max Phase: Preclinical

Molecular Formula: C38H43N5O5

Molecular Weight: 649.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C38H43N5O5/c1-22(2)18-31(36(39)45)41-37(46)26-12-10-25(11-13-26)34-21-33(44)29-19-30-32(20-35(29)48-34)43(23(3)24-8-6-5-7-9-24)38(42-30)40-27-14-16-28(47-4)17-15-27/h10-17,19-24,31H,5-9,18H2,1-4H3,(H2,39,45)(H,40,42)(H,41,46)/t23-,31+/m1/s1

Standard InChI Key:  JEZQQOPCGJRMDS-IPBJYNAHSA-N

Alternative Forms

1. Parent:

   

   ALA1802814

   N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 649.79

Molecular Weight (Monoisotopic): 649.3264

AlogP: 7.33

#Rotatable Bonds: 11

Polar Surface Area: 141.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.40

References

1. Yao N, Chen CY, Wu CY, Motonishi K, Kung HJ, Lam KS..  (2011)  Novel flavonoids with antiproliferative activities against breast cancer cells.,  54  (13): [PMID:21599001] [10.1021/jm101440r]

Source

Source(1):

• Scientific Literature