ID: ALA1436090

Max Phase: Preclinical

Molecular Formula: C20H29N5O7S2

Molecular Weight: 515.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1c(N)c(N(CCOC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C20H29N5O7S2/c1-3-6-25-18(21)17(19(27)22-20(25)28)24(9-10-31-2)15(26)13-14-4-5-16(33-14)34(29,30)23-7-11-32-12-8-23/h4-5H,3,6-13,21H2,1-2H3,(H,22,27,28)

Standard InChI Key:  ULBXGWVLZPZFJY-UHFFFAOYSA-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: 515.61

Molecular Weight (Monoisotopic): 515.1508

AlogP: -0.17

#Rotatable Bonds: 10

Polar Surface Area: 157.03

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: -0.39

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -2.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays