ID: ALA341622

Max Phase: Preclinical

Molecular Formula: C27H29N5O8S2

Molecular Weight: 615.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(c2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)S(=O)(=O)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C27H29N5O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)32(42(37,38)22-13-9-20(40-2)10-14-22)26-28-23-24(29-26)30(15-17-3-4-17)27(34)31(25(23)33)16-18-5-6-18/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,28,29)

Standard InChI Key:  TXOGWFYEJQYDLZ-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: 615.69

Molecular Weight (Monoisotopic): 615.1458

AlogP: 2.31

#Rotatable Bonds: 11

Polar Surface Area: 162.66

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.67

References

1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG..  (1994)  Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine.,  37  (4): [PMID:8120866] [10.1021/jm00030a007]

Source

Source(1):

• Scientific Literature