(2S,8S,14R,17S)-3,5-bis(trifluoromethyl)benzyl 2-((1H-indol-3-yl)methyl)-17-amino-8-(4-fluorobenzyl)-18-(4-hydroxyphenyl)-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oate

ID: ALA3608939

Chembl Id: CHEMBL3608939

PubChem CID: 122187206

Max Phase: Preclinical

Molecular Formula: C45H44F7N7O8

Molecular Weight: 943.87

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1

Standard InChI Key:  NKULLHQHASCPKR-CDYHHZRJSA-N

Alternative Forms

1. Parent:

   

   ALA3608939

   ---

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

Calculated Properties

Molecular Weight: 943.87

Molecular Weight (Monoisotopic): 943.3140

AlogP: 3.86

#Rotatable Bonds: 19

Polar Surface Area: 233.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.43

CX Basic pKa: 7.73

CX LogP: 3.97

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -0.37

References

1. Nair P, Yamamoto T, Cowell S, Kulkarni V, Moye S, Navratilova E, Davis P, Ma SW, Vanderah TW, Lai J, Porreca F, Hruby VJ..  (2015)  Discovery of tripeptide-derived multifunctional ligands possessing delta/mu opioid receptor agonist and neurokinin 1 receptor antagonist activities.,  25  (17): [PMID:26212775] [10.1016/j.bmcl.2015.06.030]

Source

Source(1):

• Scientific Literature