N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-4-(7-((R)-1-cyclohexylethylamino)-6-nitro-4-oxo-4H-chromen-2-yl)benzamide

ID: ALA1802973

Chembl Id: CHEMBL1802973

PubChem CID: 53361218

Max Phase: Preclinical

Molecular Formula: C30H36N4O6

Molecular Weight: 548.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O

Standard InChI:  InChI=1S/C30H36N4O6/c1-17(2)13-24(29(31)36)33-30(37)21-11-9-20(10-12-21)27-16-26(35)22-14-25(34(38)39)23(15-28(22)40-27)32-18(3)19-7-5-4-6-8-19/h9-12,14-19,24,32H,4-8,13H2,1-3H3,(H2,31,36)(H,33,37)/t18-,24+/m1/s1

Standard InChI Key:  OYKRHXHJPJWNMX-KOSHJBKYSA-N

Alternative Forms

1. Parent:

   

   ALA1802973

   N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[7-[[(1R)-1-cyclohexylethyl]amino]-6-nitro-4-oxochromen-2-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: 548.64

Molecular Weight (Monoisotopic): 548.2635

AlogP: 5.38

#Rotatable Bonds: 10

Polar Surface Area: 157.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: 0.51

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.34

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