(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1S)-2-[[(1R)-2-carbamoyl-1-(2-furyl)allyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

ID: ALA4642564

PubChem CID: 156017302

Max Phase: Preclinical

Molecular Formula: C34H41N9O6

Molecular Weight: 671.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1

Standard InChI:  InChI=1S/C34H41N9O6/c1-19(30(36)45)29(28-9-5-15-49-28)43-33(48)27(17-21-18-40-25-7-3-2-6-23(21)25)42-32(47)26(8-4-14-39-34(37)38)41-31(46)24(35)16-20-10-12-22(44)13-11-20/h2-3,5-7,9-13,15,18,24,26-27,29,40,44H,1,4,8,14,16-17,35H2,(H2,36,45)(H,41,46)(H,42,47)(H,43,48)(H4,37,38,39)/t24-,26+,27-,29+/m0/s1

Standard InChI Key:  AFPIGIHSWVQYED-DXLYGPJMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642564

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 671.76

Molecular Weight (Monoisotopic): 671.3180

AlogP: 0.71

#Rotatable Bonds: 17

Polar Surface Area: 267.47

Molecular Species: BASE

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.56

CX LogP: -0.31

CX LogD: -2.45

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 0.11

References

1. Zhao L, Luo K, Wang Z, Wang Y, Zhang X, Yang D, Ma M, Zhou J, Cui J, Wang J, Han CZ, Liu X, Wang R..  (2020)  Design, synthesis, and biological activity of new endomorphin analogs with multi-site modifications.,  28  (9): [PMID:32199689] [10.1016/j.bmc.2020.115438]

Source

Source(1):

• Scientific Literature