(S)-2-amino-N-((R)-1-((S)-1-(3,5-bis(trifluoromethyl)benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1-oxopropan-2-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

ID: ALA3609621

Chembl Id: CHEMBL3609621

PubChem CID: 122187725

Max Phase: Preclinical

Molecular Formula: C34H35F6N5O4

Molecular Weight: 691.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C34H35F6N5O4/c1-17-8-24(46)9-18(2)26(17)14-27(41)31(48)44-19(3)30(47)45-29(12-21-16-42-28-7-5-4-6-25(21)28)32(49)43-15-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,16,19,27,29,42,46H,12,14-15,41H2,1-3H3,(H,43,49)(H,44,48)(H,45,47)/t19-,27+,29+/m1/s1

Standard InChI Key:  HVVQYXZAJOSRJZ-FNFCYJGBSA-N

Alternative Forms

1. Parent:

   

   ALA3609621

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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: 691.67

Molecular Weight (Monoisotopic): 691.2593

AlogP: 4.95

#Rotatable Bonds: 11

Polar Surface Area: 149.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.73

CX Basic pKa: 7.75

CX LogP: 5.28

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: -0.30

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