ID: ALA3951982

Max Phase: Preclinical

Molecular Formula: C40H65BrN10O8

Molecular Weight: 893.93

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)CCCCN)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C40H65BrN10O8/c1-5-24(4)31(35(54)48-29(37(56)57)22-23(2)3)49-38(58)40(17-21-59-32(40)25-13-15-26(41)16-14-25)50-34(53)30-12-9-20-51(30)36(55)28(11-8-19-46-39(44)45)47-33(52)27(43)10-6-7-18-42/h13-16,23-24,27-32H,5-12,17-22,42-43H2,1-4H3,(H,47,52)(H,48,54)(H,49,58)(H,50,53)(H,56,57)(H4,44,45,46)/t24-,27-,28-,29-,30-,31-,32+,40-/m0/s1

Standard InChI Key:  BWKHHYUDGQOMHK-SIDXGNBNSA-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: 893.93

Molecular Weight (Monoisotopic): 892.4170

AlogP: 1.11

#Rotatable Bonds: 23

Polar Surface Area: 297.18

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 13.64

CX LogP: -1.17

CX LogD: -4.37

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.18

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