ID: ALA3971946

Max Phase: Preclinical

Molecular Formula: C36H58N12O9

Molecular Weight: 802.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCO[C@H]1c1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C36H58N12O9/c1-20(2)18-25(32(54)55)45-27(50)19-44-33(56)36(13-17-57-28(36)21-9-11-22(49)12-10-21)47-30(52)26-8-5-16-48(26)31(53)24(7-4-15-43-35(40)41)46-29(51)23(37)6-3-14-42-34(38)39/h9-12,20,23-26,28,49H,3-8,13-19,37H2,1-2H3,(H,44,56)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,28-,36+/m0/s1

Standard InChI Key:  ITDNHCVOGVXTKF-SATRMGJLSA-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: 802.94

Molecular Weight (Monoisotopic): 802.4450

AlogP: -2.23

#Rotatable Bonds: 21

Polar Surface Area: 353.29

Molecular Species: ZWITTERION

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa: 11.80

CX LogP: -6.98

CX LogD: -7.64

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.04

Np Likeness Score: 0.15

References

1. Simeth NA, Bause M, Dobmeier M, Kling RC, Lachmann D, Hübner H, Einsiedel J, Gmeiner P, König B..  (2017)  NTS2-selective neurotensin mimetics with tetrahydrofuran amino acids.,  25  (1): [PMID:27842797] [10.1016/j.bmc.2016.10.039]

Source

Source(1):

• Scientific Literature