ID: ALA3356606

Max Phase: Preclinical

Molecular Formula: C29H52N12O5S

Molecular Weight: 680.88

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1

Standard InChI:  InChI=1S/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/m0/s1

Standard InChI Key:  CNVNITMLGKDQQY-CMOCDZPBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 680.88

Molecular Weight (Monoisotopic): 680.3904

AlogP: -1.01

#Rotatable Bonds: 23

Polar Surface Area: 296.18

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 11.81

CX LogP: -2.88

CX LogD: -9.70

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.03

Np Likeness Score: 0.01

References

1. Han Z, Harris PK, Jones DE, Chugani R, Kim T, Agarwal M, Shen W, Wildman SA, Janetka JW..  (2014)  Inhibitors of HGFA, Matriptase, and Hepsin Serine Proteases: A Nonkinase Strategy to Block Cell Signaling in Cancer.,  5  (11): [PMID:25408834] [10.1021/ml500254r]

Source

Source(1):

• Scientific Literature