ID: ALA3277915

Max Phase: Preclinical

Molecular Formula: C41H63N11O12S2

Molecular Weight: 966.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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/C41H63N11O12S2/c1-6-21(4)34-41(64)48-25(11-12-30(42)54)37(60)50-28(17-31(43)55)38(61)51-29(40(63)46-22(5)35(58)49-26(15-20(2)3)36(59)45-18-32(44)56)19-66-65-14-13-33(57)47-27(39(62)52-34)16-23-7-9-24(53)10-8-23/h7-10,20-22,25-29,34,53H,6,11-19H2,1-5H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,59)(H,46,63)(H,47,57)(H,48,64)(H,49,58)(H,50,60)(H,51,61)(H,52,62)/t21-,22-,25-,26-,27-,28-,29-,34-/m0/s1

Standard InChI Key:  ARCZVSMLYIDZTO-ZDWBZYQISA-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: 966.15

Molecular Weight (Monoisotopic): 965.4099

AlogP: -3.03

#Rotatable Bonds: 18

Polar Surface Area: 382.30

Molecular Species: BASE

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 19.84

CX LogP: -4.08

CX LogD: -4.08

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: 0.65

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]

2. Adachi Y, Sakimura K, Shimizu Y, Nakayama M, Terao Y, Yano T, Asami T..  (2017)  Potent and selective oxytocin receptor agonists without disulfide bridges.,  27  (11): [PMID:28438540] [10.1016/j.bmcl.2017.04.030]

Source

Source(1):

• Scientific Literature