(S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(3-benzyl-2-(isobutylamino)-8-oxo-3,8-dihydrochromeno[6,7-d]imidazol-6-yl)benzamide

ID: ALA1802815

Chembl Id: CHEMBL1802815

PubChem CID: 56662893

Max Phase: Preclinical

Molecular Formula: C37H35N5O4

Molecular Weight: 613.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C37H35N5O4/c1-23(2)21-39-37-41-29-18-28-32(43)20-33(46-34(28)19-31(29)42(37)22-25-11-7-4-8-12-25)26-13-15-27(16-14-26)36(45)40-30(35(38)44)17-24-9-5-3-6-10-24/h3-16,18-20,23,30H,17,21-22H2,1-2H3,(H2,38,44)(H,39,41)(H,40,45)/t30-/m0/s1

Standard InChI Key:  XDQGSQOIWVSUFW-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA1802815

   N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-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: 613.72

Molecular Weight (Monoisotopic): 613.2689

AlogP: 5.75

#Rotatable Bonds: 11

Polar Surface Area: 132.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.01

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.49

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