ID: ALA289744

Max Phase: Preclinical

Molecular Formula: C44H54N8O9

Molecular Weight: 838.96

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@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H54N8O9/c1-44(2,3)61-43(60)51-35(24-30-27-48-32-17-9-8-16-31(30)32)40(57)49-33(18-10-11-22-47-37(53)20-19-29-15-12-21-46-26-29)42(59)52(4)36(25-38(54)55)41(58)50-34(39(45)56)23-28-13-6-5-7-14-28/h5-9,12-17,19-21,26-27,33-36,48H,10-11,18,22-25H2,1-4H3,(H2,45,56)(H,47,53)(H,49,57)(H,50,58)(H,51,60)(H,54,55)/b20-19+/t33-,34-,35?,36-/m0/s1

Standard InChI Key:  INPUMSDGOIKULR-GRXOVFRMSA-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: 838.96

Molecular Weight (Monoisotopic): 838.4014

AlogP: 3.00

#Rotatable Bonds: 21

Polar Surface Area: 255.01

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa: 4.91

CX LogP: 1.48

CX LogD: -0.70

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.22

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