ID: ALA4515648

Max Phase: Preclinical

Molecular Formula: C40H51N7O8

Molecular Weight: 757.89

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C40H51N7O8/c1-24-14-16-28(17-15-24)42-40(54)44-29(21-27-10-5-4-6-11-27)34(48)43-30-23-55-39(53)33-20-25(2)22-47(33)36(50)26(3)41-35(49)31-12-7-8-18-45(31)38(52)32-13-9-19-46(32)37(30)51/h4-6,10-11,14-17,25-26,29-33H,7-9,12-13,18-23H2,1-3H3,(H,41,49)(H,43,48)(H2,42,44,54)/t25-,26-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  CFCNKBNDWQNSIO-MRHHCFRNSA-N

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

Properties

Molecular Weight: 757.89

Molecular Weight (Monoisotopic): 757.3799

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 186.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.32

Np Likeness Score: -0.05

References

1.  (2018)  Substituted urea depsipeptide analogs as activators of the clpp endopeptidase, 

Source

Source(1):

• Patent Bioactivity Data