ID: ALA273271

Max Phase: Preclinical

Molecular Formula: C26H31ClN4O4S

Molecular Weight: 531.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O

Standard InChI:  InChI=1S/C26H31ClN4O4S/c1-26(2)25(32)24(31(17-23-28-12-13-29-23)19-8-6-18(27)7-9-19)21-16-20(10-11-22(21)35-26)36(33,34)30-14-4-3-5-15-30/h6-13,16,24-25,32H,3-5,14-15,17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1

Standard InChI Key:  RZHDQAKIFAATRF-RPBOFIJWSA-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: 531.08

Molecular Weight (Monoisotopic): 530.1755

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 98.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 6.21

CX LogP: 3.79

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -0.95

References

1. Atwal KS, Wang P, Rogers WL, Sleph P, Monshizadegan H, Ferrara FN, Traeger S, Green DW, Grover GJ..  (2004)  Small molecule mitochondrial F1F0 ATPase hydrolase inhibitors as cardioprotective agents. Identification of 4-(N-arylimidazole)-substituted benzopyran derivatives as selective hydrolase inhibitors.,  47  (5): [PMID:14971888] [10.1021/jm030291x]

Source

Source(1):

• Scientific Literature