ID: ALA4870310

Max Phase: Preclinical

Molecular Formula: C75H108FN25O13

Molecular Weight: 1586.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C75H108FN25O13/c1-4-5-17-50-62(105)97-55(29-30-59(77)103)67(110)100-58(38-46-39-90-49-18-9-8-16-48(46)49)70(113)101-60(41(3)102)71(114)91-40(2)61(104)92-51(19-10-31-86-72(78)79)63(106)93-52(20-11-32-87-73(80)81)64(107)94-53(21-12-33-88-74(82)83)65(108)99-57(37-43-23-26-44-14-6-7-15-45(44)35-43)69(112)96-54(22-13-34-89-75(84)85)66(109)98-56(68(111)95-50)36-42-24-27-47(76)28-25-42/h6-9,14-16,18,23-28,35,39-41,50-58,60,90,102H,4-5,10-13,17,19-22,29-34,36-38H2,1-3H3,(H2,77,103)(H,91,114)(H,92,104)(H,93,106)(H,94,107)(H,95,111)(H,96,112)(H,97,105)(H,98,109)(H,99,108)(H,100,110)(H,101,113)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t40-,41-,50-,51+,52+,53+,54+,55+,56+,57-,58+,60+/m1/s1

Standard InChI Key:  STTDVDZQIPNJOX-QOGSZLFSSA-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: 1586.85

Molecular Weight (Monoisotopic): 1585.8542

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. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D..  (2021)  Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor.,  64  (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130]

Source

Source(1):

• Scientific Literature