ID: ALA3275274

Max Phase: Preclinical

Molecular Formula: C40H59N11O13S3

Molecular Weight: 998.18

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C40H59N11O13S3/c1-5-19(4)30-37(60)50-31(40(63)64)38(61)47-25(12-28(42)53)34(57)48-26(15-67-66-14-22(41)32(55)45-24(35(58)49-30)11-20-6-8-21(52)9-7-20)39(62)51-17-65-16-27(51)36(59)46-23(10-18(2)3)33(56)44-13-29(43)54/h6-9,18-19,22-27,30-31,52H,5,10-17,41H2,1-4H3,(H2,42,53)(H2,43,54)(H,44,56)(H,45,55)(H,46,59)(H,47,61)(H,48,57)(H,49,58)(H,50,60)(H,63,64)/t19-,22-,23-,24-,25-,26-,27-,30-,31+/m0/s1

Standard InChI Key:  UYHCNDOBKJRIHX-DNSKHJHOSA-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: 998.18

Molecular Weight (Monoisotopic): 997.3456

AlogP: -3.88

#Rotatable Bonds: 15

Polar Surface Area: 393.74

Molecular Species: ACID

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.46

CX Basic pKa: 7.66

CX LogP: -6.68

CX LogD: -6.85

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: 0.38

References

1. Rosamond JD, Ferger MF..  (1976)  Synthesis and some pharmacological properties of oxytocin analogues having L-thiazolidine-4-carboxylic acid in position 7.,  19  (7): [PMID:940106] [10.1021/jm00229a003]

Source

Source(1):

• Scientific Literature