ID: ALA5169692

Max Phase: Preclinical

Molecular Formula: C27H39N9O6

Molecular Weight: 585.67

Representations

Canonical SMILES:  NCCCC[C@H](C(=O)N1CCN([C@@H](CO)C(N)=O)CC1)n1cc([C@@H](Cc2ccccc2)N2C(=O)N[C@@H](CO)C2=O)nn1

Standard InChI:  InChI=1S/C27H39N9O6/c28-9-5-4-8-21(26(41)34-12-10-33(11-13-34)23(17-38)24(29)39)35-15-19(31-32-35)22(14-18-6-2-1-3-7-18)36-25(40)20(16-37)30-27(36)42/h1-3,6-7,15,20-23,37-38H,4-5,8-14,16-17,28H2,(H2,29,39)(H,30,42)/t20-,21+,22+,23-/m0/s1

Standard InChI Key:  QTUCBUFOBJIPDA-AFXVXQJMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 585.67

Molecular Weight (Monoisotopic): 585.3023

AlogP: -1.86

#Rotatable Bonds: 14

Polar Surface Area: 213.24

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.78

CX Basic pKa: 10.10

CX LogP: -2.51

CX LogD: -4.64

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.39

References

1. Arancillo M, Lin CM, Burgess K..  (2022)  Piptide Chemotypes for Perturbation of the Interaction of Urokinase with Its Receptor.,  65  (19.0): [PMID:36166370] [10.1021/acs.jmedchem.2c00759]

Source

Source(1):

• Scientific Literature