(S)-1-(L-phenylalanyl)-N-((S)-1-(((2S,3S)-1-(((2S,3S)-1-(((S)-1-amino-3-hydroxy-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

ID: ALA5274210

Chembl Id: CHEMBL5274210

Max Phase: Preclinical

Molecular Formula: C40H56N8O7

Molecular Weight: 760.94

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C40H56N8O7/c1-5-23(3)33(38(53)45-31(22-49)35(42)50)47-39(54)34(24(4)6-2)46-36(51)30(20-26-21-43-29-16-11-10-15-27(26)29)44-37(52)32-17-12-18-48(32)40(55)28(41)19-25-13-8-7-9-14-25/h7-11,13-16,21,23-24,28,30-34,43,49H,5-6,12,17-20,22,41H2,1-4H3,(H2,42,50)(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t23-,24-,28-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  RODBRKSVIJPJCR-ZLUXXLCOSA-N

Alternative Forms

1. Parent:

   

   ALA5274210

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 760.94

Molecular Weight (Monoisotopic): 760.4272

AlogP: 0.78

#Rotatable Bonds: 19

Polar Surface Area: 241.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa: 7.70

CX LogP: 1.23

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: -0.10

References

1. Dematei A, Costa SR, Moreira DC, Barbosa EA, Friaça Albuquerque LF, Vasconcelos AG, Nascimento T, Silva PC, Silva-Carvalho AÉ, Saldanha-Araújo F, Silva Mancini MC, Saboia Ponte LG, Neves Bezerra RM, Simabuco FM, Batagin-Neto A, Brand G, Borges TKS, Eaton P, Leite JRSA..  (2022)  Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni).,  85  (12.0): [PMID:36508333] [10.1021/acs.jnatprod.2c00304]

Source

Source(1):

• Scientific Literature