ID: ALA5279604

Max Phase: Preclinical

Molecular Formula: C28H39N5O4S

Molecular Weight: 541.72

Representations

Canonical SMILES:  CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CCCC3)n2)c(N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C28H39N5O4S/c1-27(2,19-34)31-21-10-11-22(23(18-21)33-16-14-28(12-13-28)15-17-33)26(35)30-24-8-5-9-25(29-24)38(36,37)32-20-6-3-4-7-20/h5,8-11,18,20,31-32,34H,3-4,6-7,12-17,19H2,1-2H3,(H,29,30,35)

Standard InChI Key:  CFFYRHIZKRFATP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 541.72

Molecular Weight (Monoisotopic): 541.2723

AlogP: 4.12

#Rotatable Bonds: 9

Polar Surface Area: 123.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: 4.61

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.18

References

1. Tamayo NA, Bourbeau MP, Allen JR, Ashton KS, Chen JJ, Kaller MR, Nguyen TT, Nishimura N, Pettus LH, Walton M, Belmontes B, Moriguchi J, Chen K, McCarter JD, Hanestad K, Chung G, Ninniri MSS, Sun J, Poppe L, Spahr C, Hui J, Jia L, Wu T, Dahal UP, Edson KZ, Payton M..  (2022)  Targeting the Mitotic Kinesin KIF18A in Chromosomally Unstable Cancers: Hit Optimization Toward an In Vivo Chemical Probe.,  65  (6.0): [PMID:35286090] [10.1021/acs.jmedchem.1c02030]

Source

Source(1):

• Scientific Literature