ID: ALA1817753

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](CCCNC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C42H65N13O11S2/c1-4-22(2)34-41(65)52-28(18-32(45)57)37(61)51-27(17-31(44)56)38(62)53-29(21-68-67-20-24(43)35(59)50-26(39(63)54-34)16-23-10-6-5-7-11-23)42(66)55-15-9-13-30(55)40(64)49-25(12-8-14-47-3)36(60)48-19-33(46)58/h5-7,10-11,22,24-30,34,47H,4,8-9,12-21,43H2,1-3H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

Standard InChI Key:  XSBKPDFLYYAOGS-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: -4.75

#Rotatable Bonds: 18

Polar Surface Area: 391.33

Molecular Species: BASE

HBA: 15

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.31

CX Basic pKa: 9.92

CX LogP: -6.45

CX LogD: -9.15

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.37

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