ID: ALA2371264

Max Phase: Preclinical

Molecular Formula: C30H41N5O5

Molecular Weight: 551.69

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CNC2=O)ccc1O

Standard InChI:  InChI=1S/C30H41N5O5/c1-30(2,3)21-15-20(12-13-25(21)36)17-24-28(39)33-18-26(37)32-14-8-7-11-23(29(40)35-24)34-27(38)22(31)16-19-9-5-4-6-10-19/h4-6,9-10,12-13,15,22-24,36H,7-8,11,14,16-18,31H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t22-,23-,24-/m0/s1

Standard InChI Key:  WQCVKFYFRFRIGI-HJOGWXRNSA-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: 551.69

Molecular Weight (Monoisotopic): 551.3108

AlogP: 1.19

#Rotatable Bonds: 6

Polar Surface Area: 162.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.08

CX Basic pKa: 7.71

CX LogP: 1.71

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: 0.64

References

1. Haramura M, Okamachi A, Tsuzuki K, Yogo K, Ikuta M, Kozono T, Takanashi H, Murayama E..  (2002)  Design and synthesis of motilin antagonists derived from the [1-4] fragment of porcine motilin.,  45  (3): [PMID:11806718] [10.1021/jm010332u]

Source

Source(1):

• Scientific Literature