ID: ALA4635184

Max Phase: Preclinical

Molecular Formula: C34H41N7O6

Molecular Weight: 643.74

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C34H41N7O6/c1-20(31(37)43)30(29-10-6-16-47-29)41-34(46)28(18-22-19-38-26-8-3-2-7-24(22)26)40-33(45)27(9-4-5-15-35)39-32(44)25(36)17-21-11-13-23(42)14-12-21/h2-3,6-8,10-14,16,19,25,27-28,30,38,42H,1,4-5,9,15,17-18,35-36H2,(H2,37,43)(H,39,44)(H,40,45)(H,41,46)/t25-,27+,28-,30+/m0/s1

Standard InChI Key:  UKEKHOFGTGJBKN-RKDXIHMYSA-N

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

Properties

Molecular Weight: 643.74

Molecular Weight (Monoisotopic): 643.3118

AlogP: 1.58

#Rotatable Bonds: 17

Polar Surface Area: 231.59

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.27

CX LogP: 0.10

CX LogD: -2.03

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: 0.13

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