(8S,10S)-10-(4-Amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxy-acetyl)-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione; compound with 1,5-bis-(4-chloro-benzyl)-4-methylsulfanyl-1,5,6,7-tetrahydro-[1,3,5]triazepin-2-one

ID: ALA1795041

PubChem CID: 56662616

Max Phase: Preclinical

Molecular Formula: C46H48Cl2N4O12S

Molecular Weight: 951.88

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1795041

   (7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one

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

Calculated 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