ID: ALA3954824

Max Phase: Preclinical

Molecular Formula: C34H54BrN11O7

Molecular Weight: 808.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCOC1c1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C34H54BrN11O7/c1-19(2)18-24(30(50)51)44-31(52)34(13-17-53-26(34)20-9-11-21(35)12-10-20)45-28(48)25-8-5-16-46(25)29(49)23(7-4-15-42-33(39)40)43-27(47)22(36)6-3-14-41-32(37)38/h9-12,19,22-26H,3-8,13-18,36H2,1-2H3,(H,43,47)(H,44,52)(H,45,48)(H,50,51)(H4,37,38,41)(H4,39,40,42)/t22-,23-,24-,25-,26?,34?/m0/s1

Standard InChI Key:  LRYOSYNIIZNWRV-QILQOVKBSA-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: 808.78

Molecular Weight (Monoisotopic): 807.3391

AlogP: -0.29

#Rotatable Bonds: 19

Polar Surface Area: 303.96

Molecular Species: ZWITTERION

HBA: 9

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.69

CX Basic pKa: 12.03

CX LogP: -3.36

CX LogD: -5.46

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: 0.12

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]

2. 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