ID: ALA416287

Max Phase: Preclinical

Molecular Formula: C41H53N13O13

Molecular Weight: 935.95

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C41H53N13O13/c1-19-40(65)54-9-5-8-29(54)38(63)52-28(41(66)67)13-31(57)45-16-32(58)49-27(12-30(42)56)37(62)50-25(10-21-14-44-24-7-4-3-6-23(21)24)36(61)51-26(11-22-15-43-18-47-22)35(60)46-17-33(59)53-34(20(2)55)39(64)48-19/h3-4,6-7,14-15,18-20,25-29,34,44,55H,5,8-13,16-17H2,1-2H3,(H2,42,56)(H,43,47)(H,45,57)(H,46,60)(H,48,64)(H,49,58)(H,50,62)(H,51,61)(H,52,63)(H,53,59)(H,66,67)/t19-,20+,25-,26+,27+,28+,29+,34+/m0/s1

Standard InChI Key:  KSMDTXOOAPSTEL-HFYOPZJCSA-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: 935.95

Molecular Weight (Monoisotopic): 935.3886

AlogP: -5.43

#Rotatable Bonds: 8

Polar Surface Area: 398.20

Molecular Species: ACID

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 6.53

CX LogP: -8.37

CX LogD: -9.27

Aromatic Rings: 3

Heavy Atoms: 67

QED Weighted: 0.10

Np Likeness Score: 0.98

References

1. Suzawa T, Shibata K, Tanaka T, Matsuda Y, Yamasaki M.  (1997)  RES-701-1/endothelin-1 hybrid peptide having a potent binding activity for type B receptor,  7  (13): [10.1016/S0960-894X(97)00296-5]

Source

Source(1):

• Scientific Literature