ID: ALA2000493

Max Phase: Preclinical

Molecular Formula: C29H39N5O9S

Molecular Weight: 573.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O.CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C27H35N5O7S.C2H4O2/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18;1-2(3)4/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39);1H3,(H,3,4)

Standard InChI Key:  YWBMODPHGARALU-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: 573.67

Molecular Weight (Monoisotopic): 573.2257

AlogP: -0.46

#Rotatable Bonds: 16

Polar Surface Area: 199.95

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.91

CX Basic pKa: 7.73

CX LogP: -2.47

CX LogD: -2.62

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays