(R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-(6-carbamoyl-7-methoxyquinolin-4-ylthio)propanoic acid

ID: ALA3527518

PubChem CID: 118753341

Max Phase: Preclinical

Molecular Formula: C25H23N5O6S

Molecular Weight: 521.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(N[C@@H](CSc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)O)c2cc1C(N)=O

Standard InChI:  InChI=1S/C25H23N5O6S/c1-35-20-9-17-12(7-14(20)23(26)31)16(3-5-28-17)30-19(25(33)34)11-37-22-4-6-29-18-10-21(36-2)15(24(27)32)8-13(18)22/h3-10,19H,11H2,1-2H3,(H2,26,31)(H2,27,32)(H,28,30)(H,33,34)/t19-/m0/s1

Standard InChI Key:  KCWOKPSYUUGOBQ-IBGZPJMESA-N

Molfile:  

     RDKit          2D

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 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3527518

   ---

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: 521.56

Molecular Weight (Monoisotopic): 521.1369

AlogP: 2.66

#Rotatable Bonds: 10

Polar Surface Area: 179.75

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.14

CX Basic pKa: 8.24

CX LogP: -0.58

CX LogD: -0.62

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.47

References

1. Inoue K, Asai N, Mizuo H, Fukuda K, Kusano K, Yoshimura T..  (2012)  Unique metabolic pathway of [(14)C]lenvatinib after oral administration to male cynomolgus monkey.,  40  (4): [PMID:22207053] [10.1124/dmd.111.043281]

Source

Source(1):

• Scientific Literature