ID: ALA3349620

Max Phase: Preclinical

Molecular Formula: C38H50N8O7S

Molecular Weight: 762.93

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  HOUZPIDCIQWWLS-QKUYTOGTSA-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: 762.93

Molecular Weight (Monoisotopic): 762.3523

AlogP: 0.57

#Rotatable Bonds: 12

Polar Surface Area: 233.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.44

CX Basic pKa:

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 0.49

References

1. Williams BJ, Curtis NR, McKnight AT, Maguire JJ, Young SC, Veber DF, Baker R..  (1993)  Cyclic peptides as selective tachykinin antagonists.,  36  (1): [PMID:7678430] [10.1021/jm00053a001]

Source

Source(1):

• Scientific Literature