ID: ALA1707309

Max Phase: Preclinical

Molecular Formula: C29H35FN4O4S

Molecular Weight: 554.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1

Standard InChI:  InChI=1S/C29H35FN4O4S/c1-20-18-23-19-24(8-9-26(23)34(20)29(36)21-6-7-21)39(37,38)33-12-10-22(11-13-33)28(35)32-16-14-31(15-17-32)27-5-3-2-4-25(27)30/h2-5,8-9,19-22H,6-7,10-18H2,1H3

Standard InChI Key:  RZSOMCPKYPAVJV-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: 554.69

Molecular Weight (Monoisotopic): 554.2363

AlogP: 3.26

#Rotatable Bonds: 5

Polar Surface Area: 81.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.57

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays