ID: ALA3361404

Max Phase: Preclinical

Molecular Formula: C41H56N6O10S

Molecular Weight: 825.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-16,26,29-33H,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b16-11+/t29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  MMGMPBHKVDMGED-SEBHWXEDSA-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: 825.00

Molecular Weight (Monoisotopic): 824.3779

AlogP: 1.67

#Rotatable Bonds: 26

Polar Surface Area: 254.40

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 1.57

CX LogD: -4.77

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.11

References

1. Misu R, Oishi S, Yamada A, Yamamura T, Matsuda F, Yamamoto K, Noguchi T, Ohno H, Okamura H, Ohkura S, Fujii N..  (2014)  Development of novel neurokinin 3 receptor (NK3R) selective agonists with resistance to proteolytic degradation.,  57  (20): [PMID:25247671] [10.1021/jm500771w]

Source

Source(1):

• Scientific Literature