(2R,2'R)-3,3'-disulfanediylbis(2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)propanoic acid)

ID: ALA3527509

PubChem CID: 118753337

Max Phase: Preclinical

Molecular Formula: C28H28N6O8S2

Molecular Weight: 640.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(N[C@@H](CSSC[C@H](Nc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)O)C(=O)O)c2cc1C(N)=O

Standard InChI:  InChI=1S/C28H28N6O8S2/c1-41-23-9-19-13(7-15(23)25(29)35)17(3-5-31-19)33-21(27(37)38)11-43-44-12-22(28(39)40)34-18-4-6-32-20-10-24(42-2)16(26(30)36)8-14(18)20/h3-10,21-22H,11-12H2,1-2H3,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)/t21-,22-/m0/s1

Standard InChI Key:  WJVUBESQJDSTFC-VXKWHMMOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3527509

   ---

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: 640.70

Molecular Weight (Monoisotopic): 640.1410

AlogP: 2.81

#Rotatable Bonds: 15

Polar Surface Area: 229.08

Molecular Species: ZWITTERION

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.96

CX Basic pKa: 8.54

CX LogP: -2.67

CX LogD: -2.79

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: -0.20

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