ID: ALA4465585

Max Phase: Preclinical

Molecular Formula: C45H73N15O22

Molecular Weight: 1176.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C45H73N15O22/c1-16(2)6-20(53-43(80)26(13-33(69)70)58-45(82)35(18(5)62)60-36(73)19(46)8-28(47)63)38(75)52-21(7-17(3)4)39(76)55-24(11-31(50)66)41(78)59-27(15-61)44(81)56-23(10-30(49)65)40(77)57-25(12-32(67)68)42(79)54-22(9-29(48)64)37(74)51-14-34(71)72/h16-27,35,61-62H,6-15,46H2,1-5H3,(H2,47,63)(H2,48,64)(H2,49,65)(H2,50,66)(H,51,74)(H,52,75)(H,53,80)(H,54,79)(H,55,76)(H,56,81)(H,57,77)(H,58,82)(H,59,78)(H,60,73)(H,67,68)(H,69,70)(H,71,72)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,35+/m1/s1

Standard InChI Key:  DEBONFJQJNOWED-UEWBTILNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1176.16

Molecular Weight (Monoisotopic): 1175.5055

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. Miao Q, Ma K, Chen D, Wu X, Jiang S..  (2019)  Targeting tropomyosin receptor kinase for cancer therapy.,  175  [PMID:31077998] [10.1016/j.ejmech.2019.04.053]

Source

Source(1):

• Scientific Literature