ID: ALA2402934

Max Phase: Preclinical

Molecular Formula: C39H58N10O7

Molecular Weight: 778.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C39H58N10O7/c1-24(2)20-31-37(55)46-29(34(41)52)12-8-18-42-39(49(3)4)43-19-9-13-30(47-35(53)28(40)21-26-14-16-27(50)17-15-26)36(54)44-23-33(51)45-32(38(56)48-31)22-25-10-6-5-7-11-25/h5-7,10-11,14-17,24,28-32,50H,8-9,12-13,18-23,40H2,1-4H3,(H2,41,52)(H,42,43)(H,44,54)(H,45,51)(H,46,55)(H,47,53)(H,48,56)/t28-,29-,30+,31-,32-/m0/s1

Standard InChI Key:  WFXZXRWRRTWJEK-LUKCZKMGSA-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: 778.96

Molecular Weight (Monoisotopic): 778.4490

AlogP: -0.83

#Rotatable Bonds: 9

Polar Surface Area: 262.47

Molecular Species: BASE

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.49

CX Basic pKa: 11.22

CX LogP: -0.95

CX LogD: -3.08

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.15

Np Likeness Score: 0.61

References

1. Touati-Jallabe Y, Bojnik E, Legrand B, Mauchauffée E, Chung NN, Schiller PW, Benyhe S, Averlant-Petit MC, Martinez J, Hernandez JF..  (2013)  Cyclic enkephalins with a diversely substituted guanidine bridge or a thiourea bridge: synthesis, biological and structural evaluations.,  56  (14): [PMID:23822516] [10.1021/jm4008592]

Source

Source(1):

• Scientific Literature