ID: ALA3275929

Max Phase: Preclinical

Molecular Formula: C70H81N15O16S

Molecular Weight: 1420.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C70H81N15O16S/c1-35(2)58(83-60(90)48(12-8-24-75-69(72)73)78-61(91)50(32-56(71)89)82-70(102)77-39-16-21-44(47(28-39)67(97)98)57-45-22-19-42(87)30-54(45)101-55-31-43(88)20-23-46(55)57)64(94)79-49(26-38-14-17-41(86)18-15-38)62(92)84-59(36(3)4)65(95)80-51(29-40-33-74-34-76-40)66(96)85-25-9-13-53(85)63(93)81-52(68(99)100)27-37-10-6-5-7-11-37/h5-7,10-11,14-23,28,30-31,33-36,48-53,58-59,86-87H,8-9,12-13,24-27,29,32H2,1-4H3,(H2,71,89)(H,74,76)(H,78,91)(H,79,94)(H,80,95)(H,81,93)(H,83,90)(H,84,92)(H,97,98)(H,99,100)(H4,72,73,75)(H2,77,82,102)/t48-,49-,50-,51-,52-,53-,58-,59-/m0/s1

Standard InChI Key:  VBDQGKSIUJDVTH-BFKOBUQJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1420.57

Molecular Weight (Monoisotopic): 1419.5706

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. Galardy RE, Stafford SS, Schaefer ML, Ho H, La Vorgna KA, Jamieson JD..  (1978)  Biologically active derivatives of angiotensin for labeling cellular receptors.,  21  (12): [PMID:214560] [10.1021/jm00210a020]

Source

Source(1):

• Scientific Literature