ID: ALA3950695

Max Phase: Preclinical

Molecular Formula: C38H63BrN8O7

Molecular Weight: 823.88

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29+,30-,31-,32-/m0/s1

Standard InChI Key:  CHRZGECAOQTECQ-JOXPZIEPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 823.88

Molecular Weight (Monoisotopic): 822.4003

AlogP: 1.68

#Rotatable Bonds: 24

Polar Surface Area: 252.07

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa: 13.71

CX LogP: -0.83

CX LogD: -3.71

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.04

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