ID: ALA289284

Max Phase: Preclinical

Molecular Formula: C45H56N8O9

Molecular Weight: 852.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C45H56N8O9/c1-45(2,3)62-44(61)51-35(25-31-28-49-33-18-10-9-17-32(31)33)41(58)50-34(19-11-12-23-48-38(54)21-20-30-16-13-22-47-27-30)42(59)53(5)37(26-39(55)56)43(60)52(4)36(40(46)57)24-29-14-7-6-8-15-29/h6-10,13-18,20-22,27-28,34-37,49H,11-12,19,23-26H2,1-5H3,(H2,46,57)(H,48,54)(H,50,58)(H,51,61)(H,55,56)/b21-20+/t34-,35?,36-,37-/m0/s1

Standard InChI Key:  USWDPRRJNGKNQG-MFRWWEGBSA-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: 852.99

Molecular Weight (Monoisotopic): 852.4170

AlogP: 3.34

#Rotatable Bonds: 21

Polar Surface Area: 246.22

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.14

CX Basic pKa: 4.92

CX LogP: 1.71

CX LogD: -0.45

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -0.11

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