US9340517, 81

ID: ALA3986832

PubChem CID: 127054072

Max Phase: Preclinical

Molecular Formula: C43H50N8O4

Molecular Weight: 742.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCNC(=N)N)N1)c1ccc2ccccc2c1)[C@@H](Cc1cnc[nH]1)C(=O)O

Standard InChI:  InChI=1S/C43H50N8O4/c1-29(52)51(40(42(54)55)25-36-26-46-28-48-36)39(34-19-18-30-11-8-9-16-33(30)23-34)24-35-20-22-50(41(53)38(49-35)17-10-21-47-43(44)45)27-37(31-12-4-2-5-13-31)32-14-6-3-7-15-32/h2-9,11-16,18-19,23,26,28,35,37-40,49H,10,17,20-22,24-25,27H2,1H3,(H,46,48)(H,54,55)(H4,44,45,47)/t35-,38-,39?,40-/m0/s1

Standard InChI Key:  JDAAUNFUNFEDJO-LUTQMIDISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986832

   ---

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: 742.92

Molecular Weight (Monoisotopic): 742.3955

AlogP: 5.19

#Rotatable Bonds: 16

Polar Surface Area: 180.53

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.82

CX Basic pKa: 11.93

CX LogP: 1.75

CX LogD: 1.12

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: 0.01

References

1.  (2016)  Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, 

Source

Source(1):

• BindingDB Database