ID: ALA321209

Max Phase: Preclinical

Molecular Formula: C43H63N7O10S2

Molecular Weight: 902.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCSC)NC=O

Standard InChI:  InChI=1S/C43H63N7O10S2/c1-28(2)24-34(40(55)48-35(41(56)57)25-29-14-8-6-9-15-29)47-39(54)33(20-23-62-5)50-43(59)44-21-13-12-18-32(46-37(52)31(45-27-51)19-22-61-4)38(53)49-36(42(58)60-3)26-30-16-10-7-11-17-30/h6-11,14-17,27-28,31-36H,12-13,18-26H2,1-5H3,(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,56,57)(H2,44,50,59)/t31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  BRZGOLNIMKBTRR-NGTAMTFRSA-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: 902.15

Molecular Weight (Monoisotopic): 901.4078

AlogP: 2.17

#Rotatable Bonds: 30

Polar Surface Area: 250.23

Molecular Species: ACID

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.99

CX Basic pKa:

CX LogP: 2.68

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -0.19

References

1. Cavicchioni G, Turchetti M, Spisani S..  (2001)  Biological activity in human neutrophils of di-tripeptides, analogues of the chemotactic fMLP.,  11  (24): [PMID:11720864] [10.1016/s0960-894x(01)00640-0]

Source

Source(1):

• Scientific Literature