ID: ALA432293

Max Phase: Preclinical

Molecular Formula: C46H57N7O10

Molecular Weight: 868.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)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/C46H57N7O10/c1-46(2,3)63-45(62)51-36(26-31-28-49-34-16-10-9-15-33(31)34)42(59)50-35(17-11-12-24-48-39(55)23-20-29-18-21-32(54)22-19-29)43(60)53(5)38(27-40(56)57)44(61)52(4)37(41(47)58)25-30-13-7-6-8-14-30/h6-10,13-16,18-23,28,35-38,49,54H,11-12,17,24-27H2,1-5H3,(H2,47,58)(H,48,55)(H,50,59)(H,51,62)(H,56,57)/b23-20+/t35-,36?,37-,38-/m0/s1

Standard InChI Key:  MYKVVXCIFKAFIQ-DISAWALKSA-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: 868.00

Molecular Weight (Monoisotopic): 867.4167

AlogP: 3.65

#Rotatable Bonds: 21

Polar Surface Area: 253.56

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.14

CX Basic pKa:

CX LogP: 3.46

CX LogD: 0.38

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.09

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