ID: ALA4740783

Max Phase: Preclinical

Molecular Formula: C25H36N6O5S

Molecular Weight: 532.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(NC(C)(C)CO)n1

Standard InChI:  InChI=1S/C25H36N6O5S/c1-17-14-21(28-23(26-17)29-24(2,3)16-33)27-22(34)19-5-4-18(30-37(35,36)13-12-32)15-20(19)31-10-8-25(6-7-25)9-11-31/h4-5,14-15,30,32-33H,6-13,16H2,1-3H3,(H2,26,27,28,29,34)

Standard InChI Key:  IMTVFWPLCAYRGU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.67

Molecular Weight (Monoisotopic): 532.2468

AlogP: 2.33

#Rotatable Bonds: 10

Polar Surface Area: 156.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.80

CX Basic pKa: 5.60

CX LogP: 0.94

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.32

References

1. Sabnis RW..  (2020)  Novel KIF18A Inhibitors for Treating Cancer.,  11  (12): [PMID:33335656] [10.1021/acsmedchemlett.0c00592]

2.  (2020)  Kif18a inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data