[(S)-2-amino-5-(((R)-1-((carboxymethyl)amino)-3-((2-(3-nitroazetidin-1-yl)-2-oxoethyl)thio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid]

ID: ALA3526730

Chembl Id: CHEMBL3526730

PubChem CID: 118753122

Max Phase: Preclinical

Molecular Formula: C15H23N5O9S

Molecular Weight: 449.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])C1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C15H23N5O9S/c16-9(1-2-12(22)23)14(26)18-10(15(27)17-3-13(24)25)6-30-7-11(21)19-4-8(5-19)20(28)29/h8-10H,1-7,16H2,(H,17,27)(H,18,26)(H,22,23)(H,24,25)/t9-,10-/m0/s1

Standard InChI Key:  RLOSUADLXYLLIZ-UWVGGRQHSA-N

Alternative Forms

1. Parent:

   

   ALA3526730

   ---

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: 449.44

Molecular Weight (Monoisotopic): 449.1216

AlogP: -2.92

#Rotatable Bonds: 13

Polar Surface Area: 222.27

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.45

CX Basic pKa: 8.00

CX LogP: -6.24

CX LogD: -9.18

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.14

Np Likeness Score: -0.24

References

1. Scicinski J, Oronsky B, Taylor M, Luo G, Musick T, Marini J, Adams CM, Fitch WL..  (2012)  Preclinical evaluation of the metabolism and disposition of RRx-001, a novel investigative anticancer agent.,  40  (9): [PMID:22699395] [10.1124/dmd.112.046755]

Source

Source(1):

• Scientific Literature