ID: ALA2402932

Max Phase: Preclinical

Molecular Formula: C37H54N10O7

Molecular Weight: 750.90

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)=N\CCC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C37H54N10O7/c1-22(2)18-29-35(53)45-27(32(39)50)10-6-16-41-37(40)42-17-7-11-28(46-33(51)26(38)19-24-12-14-25(48)15-13-24)34(52)43-21-31(49)44-30(36(54)47-29)20-23-8-4-3-5-9-23/h3-5,8-9,12-15,22,26-30,48H,6-7,10-11,16-21,38H2,1-2H3,(H2,39,50)(H,43,52)(H,44,49)(H,45,53)(H,46,51)(H,47,54)(H3,40,41,42)/t26-,27-,28+,29-,30-/m0/s1

Standard InChI Key:  IROFCLBXPGPSGK-KTBGKDHWSA-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: 750.90

Molecular Weight (Monoisotopic): 750.4177

AlogP: -1.43

#Rotatable Bonds: 9

Polar Surface Area: 285.25

Molecular Species: BASE

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.49

CX Basic pKa: 11.02

CX LogP: -1.50

CX LogD: -3.62

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 0.85

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