ID: ALA3526570

Max Phase: Preclinical

Molecular Formula: C15H22N4O8S

Molecular Weight: 418.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H22N4O8S/c16-9(1-2-12(22)23)14(26)18-10(15(27)17-3-13(24)25)6-28-7-11(21)19-4-8(20)5-19/h9-10H,1-7,16H2,(H,17,27)(H,18,26)(H,22,23)(H,24,25)/t9-,10-/m0/s1

Standard InChI Key:  OASQMULVERCJOP-UWVGGRQHSA-N

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

Properties

Molecular Weight: 418.43

Molecular Weight (Monoisotopic): 418.1158

AlogP: -2.99

#Rotatable Bonds: 12

Polar Surface Area: 196.20

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.45

CX Basic pKa: 8.15

CX LogP: -6.48

CX LogD: -9.39

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: 0.00

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