ID: ALA3273607

Max Phase: Preclinical

Molecular Formula: C43H65N11O12S2

Molecular Weight: 992.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSSCC[C@@H](C(=O)N2CCC[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](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)51-30(19-33(45)57)39(62)50-27(14-16-67-68-21-35(59)48-29(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)52-28(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,62)(H,51,61)(H,52,64)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1

Standard InChI Key:  XCMPPQBNOVBSLA-QPLNMOKZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 992.19

Molecular Weight (Monoisotopic): 991.4256

AlogP: -2.55

#Rotatable Bonds: 17

Polar Surface Area: 373.51

Molecular Species: NEUTRAL

HBA: 14

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -3.81

CX LogD: -3.81

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: 0.47

References

1. Smith CW, Ferger MF..  (1976)  Synthesis and some pharmacological properties of five analogs of oxytocin having L-homocysteine in position 6.,  19  (2): [PMID:1249804] [10.1021/jm00224a010]

Source

Source(1):

• Scientific Literature