ID: ALA4522272

Max Phase: Preclinical

Molecular Formula: C63H100N14O23

Molecular Weight: 1421.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C63H100N14O23/c1-11-12-18-39(63(99)100)70-61(97)49(31(6)7)76-52(88)33(9)67-56(92)43(26-45(65)80)74-59(95)42(25-35-16-14-13-15-17-35)73-58(94)40(23-29(2)3)71-51(87)32(8)66-54(90)37(19-21-46(81)82)69-57(93)41(24-30(4)5)72-60(96)44(27-48(85)86)75-62(98)50(34(10)79)77-55(91)38(20-22-47(83)84)68-53(89)36(64)28-78/h13-17,29-34,36-44,49-50,78-79H,11-12,18-28,64H2,1-10H3,(H2,65,80)(H,66,90)(H,67,92)(H,68,89)(H,69,93)(H,70,97)(H,71,87)(H,72,96)(H,73,94)(H,74,95)(H,75,98)(H,76,88)(H,77,91)(H,81,82)(H,83,84)(H,85,86)(H,99,100)/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1

Standard InChI Key:  UEZYGNORXOCDJR-IRXBUJRXSA-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: 1421.57

Molecular Weight (Monoisotopic): 1420.7086

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. Furet P, Salem B, Mesrouze Y, Schmelzle T, Lewis I, Kallen J, Chène P..  (2019)  Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.,  29  (16): [PMID:31235263] [10.1016/j.bmcl.2019.06.022]

Source

Source(1):

• Scientific Literature