ID: ALA2402933

Max Phase: Preclinical

Molecular Formula: C38H56N10O7

Molecular Weight: 764.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1

Standard InChI:  InChI=1S/C38H56N10O7/c1-23(2)19-30-36(54)46-28(33(40)51)11-7-17-42-38(41-3)43-18-8-12-29(47-34(52)27(39)20-25-13-15-26(49)16-14-25)35(53)44-22-32(50)45-31(37(55)48-30)21-24-9-5-4-6-10-24/h4-6,9-10,13-16,23,27-31,49H,7-8,11-12,17-22,39H2,1-3H3,(H2,40,51)(H,44,53)(H,45,50)(H,46,54)(H,47,52)(H,48,55)(H2,41,42,43)/t27-,28-,29+,30-,31-/m0/s1

Standard InChI Key:  IAPZDEZJKBZLCA-YSLHKSLUSA-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: 764.93

Molecular Weight (Monoisotopic): 764.4333

AlogP: -1.17

#Rotatable Bonds: 9

Polar Surface Area: 271.26

Molecular Species: BASE

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.55

CX LogP: -1.19

CX LogD: -3.35

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.15

Np Likeness Score: 0.63

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