(R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-(((R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-(carboxymethylamino)-3-oxopropyl)disulfanyl)propanoic acid

ID: ALA3527415

PubChem CID: 118753323

Max Phase: Preclinical

Molecular Formula: C30H31N7O9S2

Molecular Weight: 697.75

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)NCC(=O)O)C(=O)O)c2cc1C(N)=O

Standard InChI:  InChI=1S/C30H31N7O9S2/c1-45-24-9-20-14(7-16(24)27(31)40)18(3-5-33-20)36-22(29(42)35-11-26(38)39)12-47-48-13-23(30(43)44)37-19-4-6-34-21-10-25(46-2)17(28(32)41)8-15(19)21/h3-10,22-23H,11-13H2,1-2H3,(H2,31,40)(H2,32,41)(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,43,44)/t22-,23-/m0/s1

Standard InChI Key:  GSFKJDJKGPMLTE-GOTSBHOMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3527415

   ---

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: 697.75

Molecular Weight (Monoisotopic): 697.1625

AlogP: 1.93

#Rotatable Bonds: 17

Polar Surface Area: 258.18

Molecular Species: ZWITTERION

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.89

CX Basic pKa: 8.50

CX LogP: -3.78

CX LogD: -3.90

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.06

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