ID: ALA3959801

Max Phase: Preclinical

Molecular Formula: C40H66N12O9

Molecular Weight: 859.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=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)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C40H66N12O9/c1-5-23(4)30(34(56)49-28(36(58)59)21-22(2)3)50-37(60)40(16-20-61-31(40)24-12-14-25(53)15-13-24)51-33(55)29-11-8-19-52(29)35(57)27(10-7-18-47-39(44)45)48-32(54)26(41)9-6-17-46-38(42)43/h12-15,22-23,26-31,53H,5-11,16-21,41H2,1-4H3,(H,48,54)(H,49,56)(H,50,60)(H,51,55)(H,58,59)(H4,42,43,46)(H4,44,45,47)/t23-,26-,27-,28-,29-,30-,31+,40-/m0/s1

Standard InChI Key:  WAEAXBJMMLKOTF-XMJWERELSA-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: 859.04

Molecular Weight (Monoisotopic): 858.5076

AlogP: -0.82

#Rotatable Bonds: 23

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: 3.91

CX Basic pKa: 12.69

CX LogP: -5.08

CX LogD: -5.74

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: 0.23

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