ID: ALA1998981

Max Phase: Preclinical

Molecular Formula: C24H36N4O6S2

Molecular Weight: 540.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20+/m1/s1

Standard InChI Key:  OHRURASPPZQGQM-QDBHDZETSA-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: 540.71

Molecular Weight (Monoisotopic): 540.2076

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 142.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.67

CX Basic pKa:

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: 2.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays