ID: ALA3349468

Max Phase: Preclinical

Molecular Formula: C45H69N9O12S2

Molecular Weight: 992.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(61)53-37(26(3)55)42(62)50-31(22-34(47)56)38(58)51-32(43(63)54-20-10-12-33(54)40(60)49-29(44(64)65)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(57)48-30(39(59)52-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,55H,5-12,17-24,46H2,1-4H3,(H2,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1

Standard InChI Key:  HAEPTDJWQAMIKL-COYKKQFMSA-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: 992.23

Molecular Weight (Monoisotopic): 991.4507

AlogP: -0.25

#Rotatable Bonds: 15

Polar Surface Area: 330.78

Molecular Species: ZWITTERION

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.61

CX Basic pKa: 9.89

CX LogP: -3.64

CX LogD: -3.64

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.10

Np Likeness Score: 0.88

References

1. Manning M, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY..  (1995)  Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists.,  38  (10): [PMID:7752199] [10.1021/jm00010a020]

Source

Source(1):

• Scientific Literature