ID: ALA1795041

Max Phase: Preclinical

Molecular Formula: C46H48Cl2N4O12S

Molecular Weight: 951.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1.CSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H29NO11.C19H19Cl2N3OS/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-26-19-22-18(25)23(12-14-2-6-16(20)7-3-14)10-11-24(19)13-15-4-8-17(21)9-5-15/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;2-9H,10-13H2,1H3/t10-,13-,15-,17?,22+,27-;/m0./s1

Standard InChI Key:  SRHVNAOPQOTQCN-RDXHWVRHSA-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: 951.88

Molecular Weight (Monoisotopic): 950.2366

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Sawanishi H, Wakusawa S, Murakami R, Muramatsu H, Suzuki H, Takashima A, Aizawa T, Miyamoto K..  (1995)  Novel inhibitors for multidrug resistance: 1,3,5-triazacycloheptanes.,  38  (26): [PMID:8544183] [10.1021/jm00026a014]

Source

Source(1):

• Scientific Literature