ID: ALA1819542

Max Phase: Preclinical

Molecular Formula: C42H65N13O11S2

Molecular Weight: 992.20

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C42H65N13O11S2/c1-3-22(2)34-41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68-67-20-24(44)35(59)51-27(39(63)54-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,22,24-30,34H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

Standard InChI Key:  DHMCDFJJCGVQSC-OVCMMVBBSA-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: 992.20

Molecular Weight (Monoisotopic): 991.4368

AlogP: -4.62

#Rotatable Bonds: 18

Polar Surface Area: 405.32

Molecular Species: BASE

HBA: 15

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.35

CX Basic pKa: 9.59

CX LogP: -6.39

CX LogD: -8.98

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: 0.39

References

1. Wisniewski K, Galyean R, Tariga H, Alagarsamy S, Croston G, Heitzmann J, Kohan A, Wisniewska H, Laporte R, Rivière PJ, Schteingart CD..  (2011)  New, potent, selective, and short-acting peptidic V1a receptor agonists.,  54  (13): [PMID:21688787] [10.1021/jm200278m]

Source

Source(1):

• Scientific Literature