(Z)-3-Methoxy-2-(2-(5-nitrothiophen-2-yl)propoxy)-6-(3,4,5-trimethoxystyryl)pheny l-4-Methylbenzenesulfonate

ID: ALA4648598

Chembl Id: CHEMBL4648598

PubChem CID: 156021207

Max Phase: Preclinical

Molecular Formula: C31H31NO10S2

Molecular Weight: 641.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C\c2ccc(OC)c(OC(C)c3ccc([N+](=O)[O-])s3)c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H31NO10S2/c1-19-7-12-23(13-8-19)44(35,36)42-29-22(10-9-21-17-25(38-4)30(40-6)26(18-21)39-5)11-14-24(37-3)31(29)41-20(2)27-15-16-28(43-27)32(33)34/h7-18,20H,1-6H3/b10-9-

Standard InChI Key:  IOOAIECOUCKQBQ-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA4648598

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 641.72

Molecular Weight (Monoisotopic): 641.1389

AlogP: 7.08

#Rotatable Bonds: 13

Polar Surface Area: 132.66

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: -0.51

References

1. Winn BA, Devkota L, Kuch B, MacDonough MT, Strecker TE, Wang Y, Shi Z, Gerberich JL, Mondal D, Ramirez AJ, Hamel E, Chaplin DJ, Davis P, Mason RP, Trawick ML, Pinney KG..  (2020)  Bioreductively Activatable Prodrug Conjugates of Combretastatin A-1 and Combretastatin A-4 as Anticancer Agents Targeted toward Tumor-Associated Hypoxia.,  83  (4): [PMID:32196334] [10.1021/acs.jnatprod.9b00773]

Source

Source(1):

• Scientific Literature