ID: ALA1817765

Max Phase: Preclinical

Molecular Formula: C38H59N13O11S3

Molecular Weight: 970.17

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)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/C38H59N13O11S3/c1-3-18(2)30-37(61)48-24(13-28(42)53)33(57)47-23(12-27(41)52)34(58)49-25(17-65-64-16-20(40)31(55)46-22(35(59)50-30)11-19-7-10-63-15-19)38(62)51-9-4-5-26(51)36(60)45-21(6-8-39)32(56)44-14-29(43)54/h7,10,15,18,20-26,30H,3-6,8-9,11-14,16-17,39-40H2,1-2H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1

Standard InChI Key:  ZAPUJLDBOHTRER-URPKOMAESA-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: 970.17

Molecular Weight (Monoisotopic): 969.3619

AlogP: -5.34

#Rotatable Bonds: 16

Polar Surface Area: 405.32

Molecular Species: BASE

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.26

CX Basic pKa: 9.53

CX LogP: -7.41

CX LogD: -9.95

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: 0.15

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