(S)-2-{(2S,3S)-2-[(S)-2-{[3-(6-Amino-hexyl)-7-(5-amino-pentyloxy)-1H-indole-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid with di TFA

ID: ALA21521

Chembl Id: CHEMBL21521

PubChem CID: 10033913

Max Phase: Preclinical

Molecular Formula: C43H63F3N6O9

Molecular Weight: 750.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2c(OCCCCCN)cccc2c1CCCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C41H62N6O7.C2HF3O2/c1-5-27(4)35(39(50)45-33(41(52)53)24-26(2)3)47-38(49)32(25-28-17-19-29(48)20-18-28)44-40(51)37-31(14-9-6-7-10-21-42)30-15-13-16-34(36(30)46-37)54-23-12-8-11-22-43;3-2(4,5)1(6)7/h13,15-20,26-27,32-33,35,46,48H,5-12,14,21-25,42-43H2,1-4H3,(H,44,51)(H,45,50)(H,47,49)(H,52,53);(H,6,7)/t27-,32-,33-,35-;/m0./s1

Standard InChI Key:  QKYAWBPBOWGJLQ-UXMXCWPGSA-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

Calculated Properties

Molecular Weight: 750.98

Molecular Weight (Monoisotopic): 750.4680

AlogP: 4.93

#Rotatable Bonds: 25

Polar Surface Area: 221.89

Molecular Species: ZWITTERION

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 10.54

CX LogP: 2.05

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: 0.13

References

1. Dood DS, Kozikowski AP, Cusack B, Richelson E.  (1994)  Synthesis of partially non-peptidic neurotensin mimetics,  4  (10): [10.1016/S0960-894X(01)80338-3]

Source

Source(1):

• Scientific Literature