ID: ALA4108142

Max Phase: Preclinical

Molecular Formula: C40H51N7O8

Molecular Weight: 757.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O

Standard InChI:  InChI=1S/C40H51N7O8/c41-33(48)19-18-30-39(54)47-32(23-25-9-3-1-4-10-25)40(55)46-31(24-26-14-16-28(17-15-26)36(51)27-11-5-2-6-12-27)38(53)43-22-8-7-13-29(37(42)52)44-34(49)20-21-35(50)45-30/h2,5-6,11-12,14-17,20-21,25,29-32H,1,3-4,7-10,13,18-19,22-24H2,(H2,41,48)(H2,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,55)(H,47,54)/b21-20+/t29-,30-,31+,32-/m0/s1

Standard InChI Key:  NBNYXFCHNYKOOT-JCBKMTHPSA-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

Properties

Molecular Weight: 757.89

Molecular Weight (Monoisotopic): 757.3799

AlogP: 0.98

#Rotatable Bonds: 10

Polar Surface Area: 248.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.17

Np Likeness Score: 0.37

References

1.  (2016)  Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database