ID: ALA411466

Max Phase: Preclinical

Molecular Formula: C45H55N7O10

Molecular Weight: 853.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-35(25-30-27-48-33-15-9-8-14-32(30)33)42(59)49-34(16-10-11-23-47-38(54)22-19-28-17-20-31(53)21-18-28)41(58)50-36(26-39(55)56)43(60)52(4)37(40(46)57)24-29-12-6-5-7-13-29/h5-9,12-15,17-22,27,34-37,48,53H,10-11,16,23-26H2,1-4H3,(H2,46,57)(H,47,54)(H,49,59)(H,50,58)(H,51,61)(H,55,56)/b22-19+/t34-,35?,36-,37-/m0/s1

Standard InChI Key:  BERNHFOYDVXQGI-OINPULSOSA-N

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

Properties

Molecular Weight: 853.97

Molecular Weight (Monoisotopic): 853.4010

AlogP: 3.31

#Rotatable Bonds: 21

Polar Surface Area: 262.35

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 3.23

CX LogD: 0.13

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: 0.07

References

1. Bennett MJ, Nikkel AL, Bianchi BR, Miller TR, Bednarz L, Witte DG, Stashko M, Wang SS, Gore PA, Asin KE..  (1994)  CCK-A-selective tetrapeptides containing lys(N epsilon)-amide residues: favorable in vivo and in vitro effects of N-methylation at the aspartyl residue.,  37  (11): [PMID:8201591] [10.1021/jm00037a006]

Source

Source(1):

• Scientific Literature