3-(6-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo[d][1,3]dioxol-5-yl)-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

ID: ALA4561305

PubChem CID: 155543367

Max Phase: Preclinical

Molecular Formula: C39H36N4O5

Molecular Weight: 640.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)OCO2

Standard InChI:  InChI=1S/C39H36N4O5/c40-22-29-18-25-8-4-5-9-26(25)23-42(29)38(45)32-21-37-36(47-24-48-37)20-31(32)35-19-33(34-12-6-7-17-41(34)35)39(46)43(27-10-2-1-3-11-27)28-13-15-30(44)16-14-28/h1-5,8-11,13-16,19-21,29,44H,6-7,12,17-18,22-24,40H2/t29-/m0/s1

Standard InChI Key:  DGHTZFILMXYOAS-LJAQVGFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561305

   ---

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: 640.74

Molecular Weight (Monoisotopic): 640.2686

AlogP: 6.43

#Rotatable Bonds: 6

Polar Surface Area: 110.26

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.45

CX Basic pKa: 8.82

CX LogP: 5.32

CX LogD: 4.21

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.22

Np Likeness Score: -0.44

References

1. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS..  (2020)  Hot-Spots of Mcl-1 Protein.,  63  (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

Source

Source(1):

• Scientific Literature