ID: ALA441754

Max Phase: Preclinical

Molecular Formula: C60H98N18O16

Molecular Weight: 1327.55

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C60H98N18O16/c1-6-33(4)48(55(90)75-43(58(93)94)29-32(2)3)76-52(87)41(30-35-18-20-36(80)21-19-35)74-54(89)45-17-12-28-78(45)57(92)40(15-10-26-68-60(65)66)71-49(84)37(14-9-25-67-59(63)64)70-53(88)44-16-11-27-77(44)56(91)39(13-7-8-24-61)72-51(86)42(31-46(62)81)73-50(85)38(69-34(5)79)22-23-47(82)83/h18-21,32-33,37-45,48,80H,6-17,22-31,61H2,1-5H3,(H2,62,81)(H,69,79)(H,70,88)(H,71,84)(H,72,86)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,82,83)(H,93,94)(H4,63,64,67)(H4,65,66,68)/t33-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+/m1/s1

Standard InChI Key:  LWBPHHOZYNJCKG-RULPZMNSSA-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: 1327.55

Molecular Weight (Monoisotopic): 1326.7408

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Henry JA, Horwell DC, Meecham KG, Rees DC.  (1993)  A structure-affinity study of the amino acid side-chains in neurotensin : N and C terminal deletions and Ala-scan,  3  (5): [10.1016/S0960-894X(00)80698-8]

Source

Source(1):

• Scientific Literature