10,25-dimethoxy-15,30-dimethyl-(1S,16R)-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.112,16.118,22.08,36.027,31]hexatriaconta-3,5,8,10,12(36),18,20,22(35),24(32),25,27(31),33-dodecaene-9,21-diol (d-tubocurarine)

ID: ALA1687

Chembl Id: CHEMBL1687

Cas Number: 57-94-3

PubChem CID: 9917490

Max Phase: Preclinical

Molecular Formula: C37H41ClN2O6

Molecular Weight: 609.74

Molecule Type: Small molecule

Names and Identifiers

Trade Names(1): Tubocurarine Chloride

Canonical SMILES:  COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]

Standard InChI:  InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1

Standard InChI Key:  MHXYWXHKLBMJKL-QBYKQQEBSA-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

Calculated Properties

Molecular Weight: 609.74

Molecular Weight (Monoisotopic): 609.2959

AlogP: 6.70

#Rotatable Bonds: 2

Polar Surface Area: 80.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.54

CX Basic pKa: 7.98

CX LogP: 3.23

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: 2.26

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• TP-search Transporter Database