ID: ALA3277914

Max Phase: Preclinical

Molecular Formula: C41H64N12O12S2

Molecular Weight: 981.17

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)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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/C41H64N12O12S2/c1-6-20(4)33-41(65)48-25(11-12-30(43)55)37(61)51-28(15-31(44)56)38(62)52-29(40(64)47-21(5)34(58)49-26(13-19(2)3)36(60)46-16-32(45)57)18-67-66-17-24(42)35(59)50-27(39(63)53-33)14-22-7-9-23(54)10-8-22/h7-10,19-21,24-29,33,54H,6,11-18,42H2,1-5H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,60)(H,47,64)(H,48,65)(H,49,58)(H,50,59)(H,51,61)(H,52,62)(H,53,63)/t20-,21-,24-,25-,26-,27-,28-,29-,33-/m0/s1

Standard InChI Key:  KTBYUIUIXKJTJF-ONRYPPOPSA-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: 981.17

Molecular Weight (Monoisotopic): 980.4208

AlogP: -4.09

#Rotatable Bonds: 18

Polar Surface Area: 408.32

Molecular Species: BASE

HBA: 15

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.51

CX Basic pKa: 19.84

CX LogP: -5.27

CX LogD: -5.58

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: 0.53

References

1. Walter R, Smith CW, Roy J, Formento A..  (1976)  Oxytocin analogues with combined high smooth muscle and negligible antidiuretic activities. Investigation of position 7 in neurohypophyseal hormones.,  19  (6): [PMID:985884] [10.1021/jm00228a017]

Source

Source(1):

• Scientific Literature